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/204-5pTTG4-1f5461ec/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/204-5pTTG4-1f5461ec/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUAUGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUAUGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(..((((((((.(((_ chain: 2: _.)))))))))))..).))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/204-5pTTG4-1f5461ec/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/204-5pTTG4-1f5461ec/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUAUGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUAUGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(..((((((((.(((_ chain: 2: _.)))))))))))..).))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/204-5pTTG4-1f5461ec/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/204-5pTTG4-1f5461ec/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUAUGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUAUGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(..((((((((.(((_ chain: 2: _.)))))))))))..).))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/204-5pTTG4-1f5461ec/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/204-5pTTG4-1f5461ec/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUAUGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUAUGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(..((((((((.(((_ chain: 2: _.)))))))))))..).))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/204-5pTTG4-1f5461ec/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/204-5pTTG4-1f5461ec/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUAUGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUAUGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(..((((((((.(((_ chain: 2: _.)))))))))))..).))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/204-5pTTG4-1f5461ec/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/204-5pTTG4-1f5461ec/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUAUGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUAUGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(..((((((((.(((_ chain: 2: _.)))))))))))..).))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/204-5pTTG4-1f5461ec/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/204-5pTTG4-1f5461ec/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUAUGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUAUGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(..((((((((.(((_ chain: 2: _.)))))))))))..).))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/204-5pTTG4-1f5461ec/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/204-5pTTG4-1f5461ec/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUAUGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUAUGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(..((((((((.(((_ chain: 2: _.)))))))))))..).))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/204-5pTTG4-1f5461ec/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/204-5pTTG4-1f5461ec/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUAUGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUAUGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(..((((((((.(((_ chain: 2: _.)))))))))))..).))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/204-5pTTG4-1f5461ec/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/204-5pTTG4-1f5461ec/inputs/seq.fa: 2 curr_seq: _UUCCCUUUGUCAUCCUAUGCCU_ curr_seq: _UAGGAUGGGGUGUGAUAGGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCCUUUGUCAUCCUAUGCCU chainId: B, chainSeq: UAGGAUGGGGUGUGAUAGGUG 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 22 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((.(..((((((((.(((_ chain: 2: _.)))))))))))..).))).._ nucl1: 21, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 20, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 19, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 14, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 13, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 12, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 43.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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: -105.679259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.679259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.679259 (E_RNA) where: Base-Base interactions energy: -3.050 where: short stacking energy: -3.050 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.531 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -105.679259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.679259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.679259 (E_RNA) where: Base-Base interactions energy: -3.050 where: short stacking energy: -3.050 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.531 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -105.679259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.679259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.679259 (E_RNA) where: Base-Base interactions energy: -3.050 where: short stacking energy: -3.050 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.531 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -105.679259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.679259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.679259 (E_RNA) where: Base-Base interactions energy: -3.050 where: short stacking energy: -3.050 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.531 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -105.679259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.679259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.679259 (E_RNA) where: Base-Base interactions energy: -3.050 where: short stacking energy: -3.050 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.531 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -105.679259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.679259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.679259 (E_RNA) where: Base-Base interactions energy: -3.050 where: short stacking energy: -3.050 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.531 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -105.679259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.679259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.679259 (E_RNA) where: Base-Base interactions energy: -3.050 where: short stacking energy: -3.050 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -105.679259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.679259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.679259 (E_RNA) where: Base-Base interactions energy: -3.050 where: short stacking energy: -3.050 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.531 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -105.679259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.679259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.679259 (E_RNA) where: Base-Base interactions energy: -3.050 where: short stacking energy: -3.050 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.531 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -105.679259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.679259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.679259 (E_RNA) where: Base-Base interactions energy: -3.050 where: short stacking energy: -3.050 Base-Backbone interact. energy: -0.000 local terms energy: -168.160552 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.531 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -241.177371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.177371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.177371 (E_RNA) where: Base-Base interactions energy: -106.839 where: short stacking energy: -94.058 Base-Backbone interact. energy: 0.413 local terms energy: -134.750581 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -283.215217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.215217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.415217 (E_RNA) where: Base-Base interactions energy: -141.341 where: short stacking energy: -81.430 Base-Backbone interact. energy: -0.224 local terms energy: -114.850241 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -227.585843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.585843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.385843 (E_RNA) where: Base-Base interactions energy: -95.760 where: short stacking energy: -86.524 Base-Backbone interact. energy: -0.126 local terms energy: -124.500005 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: -7.200 (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: 2 Temperature: 1.050000 Total energy: -214.266605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.266605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.866605 (E_RNA) where: Base-Base interactions energy: -95.449 where: short stacking energy: -87.608 Base-Backbone interact. energy: -0.367 local terms energy: -114.826547 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -18.787 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -195.218184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.218184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.218184 (E_RNA) where: Base-Base interactions energy: -73.498 where: short stacking energy: -73.498 Base-Backbone interact. energy: -0.005 local terms energy: -122.893830 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -291.672404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.672404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.272404 (E_RNA) where: Base-Base interactions energy: -132.004 where: short stacking energy: -56.684 Base-Backbone interact. energy: 0.656 local terms energy: -110.835531 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -12.913 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -166.836895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.836895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.836895 (E_RNA) where: Base-Base interactions energy: -60.273 where: short stacking energy: -60.273 Base-Backbone interact. energy: -0.611 local terms energy: -105.953140 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -274.060051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.060051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.060051 (E_RNA) where: Base-Base interactions energy: -137.804 where: short stacking energy: -61.162 Base-Backbone interact. energy: -0.348 local terms energy: -99.908609 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -10.970 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -185.395782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.395782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.195782 (E_RNA) where: Base-Base interactions energy: -83.689 where: short stacking energy: -47.112 Base-Backbone interact. energy: 3.338 local terms energy: -79.844872 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: 0.493 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -159.717025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.717025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.117025 (E_RNA) where: Base-Base interactions energy: -68.905 where: short stacking energy: -36.938 Base-Backbone interact. energy: -0.354 local terms energy: -79.218637 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: 5.428 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -287.982827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.982827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.382827 (E_RNA) where: Base-Base interactions energy: -142.159 where: short stacking energy: -83.941 Base-Backbone interact. energy: -0.200 local terms energy: -124.023944 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -372.077280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.077280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.277280 (E_RNA) where: Base-Base interactions energy: -190.083 where: short stacking energy: -81.959 Base-Backbone interact. energy: -0.867 local terms energy: -116.326935 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -222.861238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.861238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.061238 (E_RNA) where: Base-Base interactions energy: -87.203 where: short stacking energy: -75.545 Base-Backbone interact. energy: -0.125 local terms energy: -124.733826 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: -10.800 (S_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: -268.914690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.914690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.114690 (E_RNA) where: Base-Base interactions energy: -135.074 where: short stacking energy: -59.824 Base-Backbone interact. energy: -0.744 local terms energy: -104.295865 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -11.463 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -251.740598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.740598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.740598 (E_RNA) where: Base-Base interactions energy: -111.605 where: short stacking energy: -65.058 Base-Backbone interact. energy: -0.263 local terms energy: -112.872650 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -333.994218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.994218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.794218 (E_RNA) where: Base-Base interactions energy: -173.312 where: short stacking energy: -59.983 Base-Backbone interact. energy: -0.565 local terms energy: -99.664419 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -196.528446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.528446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.928446 (E_RNA) where: Base-Base interactions energy: -87.533 where: short stacking energy: -46.012 Base-Backbone interact. energy: 1.716 local terms energy: -80.111515 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: 6.003 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -276.556231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.556231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.556231 (E_RNA) where: Base-Base interactions energy: -129.739 where: short stacking energy: -54.754 Base-Backbone interact. energy: -0.562 local terms energy: -92.255927 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -295.109558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.109558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.909558 (E_RNA) where: Base-Base interactions energy: -160.326 where: short stacking energy: -66.500 Base-Backbone interact. energy: 0.382 local terms energy: -100.965394 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -165.465599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.465599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.265599 (E_RNA) where: Base-Base interactions energy: -64.893 where: short stacking energy: -27.083 Base-Backbone interact. energy: -0.730 local terms energy: -74.642583 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -0.414 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -470.368953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.368953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.168953 (E_RNA) where: Base-Base interactions energy: -255.621 where: short stacking energy: -97.310 Base-Backbone interact. energy: -2.395 local terms energy: -124.152736 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -342.563805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.563805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.963805 (E_RNA) where: Base-Base interactions energy: -183.768 where: short stacking energy: -100.505 Base-Backbone interact. energy: -0.299 local terms energy: -127.896414 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -332.440935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.440935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.440935 (E_RNA) where: Base-Base interactions energy: -179.866 where: short stacking energy: -88.864 Base-Backbone interact. energy: -1.383 local terms energy: -115.191981 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -12.787 Dist. restrs. and SS energy: -36.000 (S_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: -255.749418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.749418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.149418 (E_RNA) where: Base-Base interactions energy: -115.770 where: short stacking energy: -70.214 Base-Backbone interact. energy: -0.270 local terms energy: -109.109664 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: -30.600 (S_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: 4 Temperature: 1.100000 Total energy: -413.717296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.717296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.717296 (E_RNA) where: Base-Base interactions energy: -228.495 where: short stacking energy: -86.860 Base-Backbone interact. energy: -0.685 local terms energy: -103.537557 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -16.729 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -264.280776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.280776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.280776 (E_RNA) where: Base-Base interactions energy: -125.250 where: short stacking energy: -78.535 Base-Backbone interact. energy: -0.208 local terms energy: -111.823009 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -15.551 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -398.944201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.944201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.144201 (E_RNA) where: Base-Base interactions energy: -224.886 where: short stacking energy: -84.512 Base-Backbone interact. energy: -1.170 local terms energy: -90.088508 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -11.678 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -260.919279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.919279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.319279 (E_RNA) where: Base-Base interactions energy: -123.670 where: short stacking energy: -54.307 Base-Backbone interact. energy: 0.024 local terms energy: -79.673797 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: 1.536 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -314.410438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.410438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.610438 (E_RNA) where: Base-Base interactions energy: -173.298 where: short stacking energy: -65.020 Base-Backbone interact. energy: 1.002 local terms energy: -77.314954 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: -64.800 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -191.991291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.991291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.591291 (E_RNA) where: Base-Base interactions energy: -75.074 where: short stacking energy: -35.766 Base-Backbone interact. energy: 0.694 local terms energy: -94.211765 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -1.365 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -508.569620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.569620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.969620 (E_RNA) where: Base-Base interactions energy: -277.918 where: short stacking energy: -108.949 Base-Backbone interact. energy: -0.503 local terms energy: -136.548605 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -357.528607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.528607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.328607 (E_RNA) where: Base-Base interactions energy: -199.154 where: short stacking energy: -80.113 Base-Backbone interact. energy: 6.758 local terms energy: -121.933580 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -11.860 Dist. restrs. and SS energy: -43.200 (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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -412.616742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.616742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.816742 (E_RNA) where: Base-Base interactions energy: -211.130 where: short stacking energy: -93.676 Base-Backbone interact. energy: -0.566 local terms energy: -118.120332 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -22.276 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -462.495944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.495944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.495944 (E_RNA) where: Base-Base interactions energy: -247.462 where: short stacking energy: -106.295 Base-Backbone interact. energy: -0.262 local terms energy: -124.771858 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -309.775321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.775321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.775321 (E_RNA) where: Base-Base interactions energy: -147.254 where: short stacking energy: -64.375 Base-Backbone interact. energy: -2.047 local terms energy: -106.474089 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -13.625 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -416.935982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.935982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.935982 (E_RNA) where: Base-Base interactions energy: -235.782 where: short stacking energy: -93.588 Base-Backbone interact. energy: -1.778 local terms energy: -98.375807 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -15.684 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -236.699089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.699089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.899089 (E_RNA) where: Base-Base interactions energy: -104.718 where: short stacking energy: -58.958 Base-Backbone interact. energy: -1.874 local terms energy: -101.307746 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -5.652 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -495.231944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.231944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.431944 (E_RNA) where: Base-Base interactions energy: -282.909 where: short stacking energy: -100.621 Base-Backbone interact. energy: -1.276 local terms energy: -110.246658 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -344.966462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.966462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.766462 (E_RNA) where: Base-Base interactions energy: -173.181 where: short stacking energy: -58.333 Base-Backbone interact. energy: 2.859 local terms energy: -95.444105 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -2.532 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -191.268407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.268407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.068407 (E_RNA) where: Base-Base interactions energy: -78.496 where: short stacking energy: -38.560 Base-Backbone interact. energy: 1.392 local terms energy: -88.964429 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -526.944936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.944936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.544936 (E_RNA) where: Base-Base interactions energy: -305.221 where: short stacking energy: -113.998 Base-Backbone interact. energy: -0.805 local terms energy: -125.518790 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -29.730 Dist. restrs. and SS energy: -95.400 (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: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -368.033038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.033038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.633038 (E_RNA) where: Base-Base interactions energy: -215.918 where: short stacking energy: -90.614 Base-Backbone interact. energy: 1.808 local terms energy: -103.522556 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -11.748 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -499.497556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.497556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.297556 (E_RNA) where: Base-Base interactions energy: -276.489 where: short stacking energy: -106.730 Base-Backbone interact. energy: -0.460 local terms energy: -125.348491 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: -97.200 (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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -463.557627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.557627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.957627 (E_RNA) where: Base-Base interactions energy: -249.209 where: short stacking energy: -101.433 Base-Backbone interact. energy: -0.151 local terms energy: -129.597607 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: -84.600 (S_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: 6 Temperature: 1.100000 Total energy: -429.993642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.993642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.593642 (E_RNA) where: Base-Base interactions energy: -243.908 where: short stacking energy: -99.838 Base-Backbone interact. energy: 0.434 local terms energy: -100.119531 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -334.554027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.554027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.754027 (E_RNA) where: Base-Base interactions energy: -171.293 where: short stacking energy: -53.912 Base-Backbone interact. energy: -0.210 local terms energy: -98.250186 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -8.383 Dist. restrs. and SS energy: -64.800 (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: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -512.180110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.180110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.580110 (E_RNA) where: Base-Base interactions energy: -295.126 where: short stacking energy: -105.757 Base-Backbone interact. energy: 2.579 local terms energy: -117.032980 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -282.291823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.291823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.891823 (E_RNA) where: Base-Base interactions energy: -138.460 where: short stacking energy: -53.008 Base-Backbone interact. energy: -0.346 local terms energy: -93.150830 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: 1.737 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -362.139249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.139249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.139249 (E_RNA) where: Base-Base interactions energy: -184.737 where: short stacking energy: -65.444 Base-Backbone interact. energy: -0.306 local terms energy: -96.096360 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -15.248 Dist. restrs. and SS energy: -81.000 (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: 6 Temperature: 1.350000 Total energy: -173.597049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.597049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.397049 (E_RNA) where: Base-Base interactions energy: -83.170 where: short stacking energy: -46.868 Base-Backbone interact. energy: -0.419 local terms energy: -73.807758 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -1.104 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -527.359543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.359543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.759543 (E_RNA) where: Base-Base interactions energy: -295.851 where: short stacking energy: -116.652 Base-Backbone interact. energy: -0.484 local terms energy: -137.424735 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -518.517364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.517364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.317364 (E_RNA) where: Base-Base interactions energy: -293.290 where: short stacking energy: -109.993 Base-Backbone interact. energy: -0.766 local terms energy: -118.260669 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -354.543616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.543616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.343616 (E_RNA) where: Base-Base interactions energy: -187.602 where: short stacking energy: -95.210 Base-Backbone interact. energy: 2.503 local terms energy: -117.244645 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: -52.200 (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: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -483.901907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.901907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.701907 (E_RNA) where: Base-Base interactions energy: -282.353 where: short stacking energy: -108.440 Base-Backbone interact. energy: -0.303 local terms energy: -113.045901 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -455.264349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.264349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.464349 (E_RNA) where: Base-Base interactions energy: -254.050 where: short stacking energy: -106.948 Base-Backbone interact. energy: -0.593 local terms energy: -117.821022 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -536.689919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.689919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.089919 (E_RNA) where: Base-Base interactions energy: -314.154 where: short stacking energy: -119.413 Base-Backbone interact. energy: -1.257 local terms energy: -118.678267 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: -102.600 (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: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -392.258612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.258612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.858612 (E_RNA) where: Base-Base interactions energy: -209.954 where: short stacking energy: -80.708 Base-Backbone interact. energy: -0.583 local terms energy: -104.322136 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -409.663478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.663478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.263478 (E_RNA) where: Base-Base interactions energy: -212.185 where: short stacking energy: -74.008 Base-Backbone interact. energy: -0.624 local terms energy: -110.454808 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -11.076 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -313.572309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.572309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.172309 (E_RNA) where: Base-Base interactions energy: -167.779 where: short stacking energy: -70.861 Base-Backbone interact. energy: -0.495 local terms energy: -94.898234 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -12.094 Dist. restrs. and SS energy: -50.400 (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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -174.252746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.252746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.852746 (E_RNA) where: Base-Base interactions energy: -67.968 where: short stacking energy: -49.974 Base-Backbone interact. energy: -0.385 local terms energy: -91.499841 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -5.095 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -538.956405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.956405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.356405 (E_RNA) where: Base-Base interactions energy: -307.081 where: short stacking energy: -125.620 Base-Backbone interact. energy: -0.535 local terms energy: -128.739837 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -499.110235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.110235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.510235 (E_RNA) where: Base-Base interactions energy: -272.713 where: short stacking energy: -101.639 Base-Backbone interact. energy: -0.415 local terms energy: -132.382281 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -506.756227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.756227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.356227 (E_RNA) where: Base-Base interactions energy: -287.045 where: short stacking energy: -108.684 Base-Backbone interact. energy: 1.486 local terms energy: -134.797516 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -27.949 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -432.845866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.845866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.845866 (E_RNA) where: Base-Base interactions energy: -235.688 where: short stacking energy: -107.803 Base-Backbone interact. energy: -0.586 local terms energy: -115.572460 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -541.613429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.613429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.013429 (E_RNA) where: Base-Base interactions energy: -305.264 where: short stacking energy: -119.604 Base-Backbone interact. energy: -0.284 local terms energy: -133.465179 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -483.425480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.425480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.825480 (E_RNA) where: Base-Base interactions energy: -270.416 where: short stacking energy: -110.433 Base-Backbone interact. energy: -0.185 local terms energy: -119.225356 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -18.190 Dist. restrs. and SS energy: -93.600 (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: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -436.314671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.314671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.114671 (E_RNA) where: Base-Base interactions energy: -225.210 where: short stacking energy: -76.289 Base-Backbone interact. energy: -0.494 local terms energy: -122.411316 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -383.099768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.099768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.299768 (E_RNA) where: Base-Base interactions energy: -215.659 where: short stacking energy: -77.567 Base-Backbone interact. energy: 3.286 local terms energy: -87.927152 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -299.317923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.317923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.117923 (E_RNA) where: Base-Base interactions energy: -159.370 where: short stacking energy: -73.222 Base-Backbone interact. energy: -0.731 local terms energy: -87.016929 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -3.765 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -180.364461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.364461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.764461 (E_RNA) where: Base-Base interactions energy: -63.607 where: short stacking energy: -38.188 Base-Backbone interact. energy: -2.061 local terms energy: -93.446125 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: 2.422 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -550.855343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.855343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.855343 (E_RNA) where: Base-Base interactions energy: -304.547 where: short stacking energy: -112.407 Base-Backbone interact. energy: -0.545 local terms energy: -137.763537 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -517.624016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.624016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.824016 (E_RNA) where: Base-Base interactions energy: -303.839 where: short stacking energy: -117.996 Base-Backbone interact. energy: -0.575 local terms energy: -130.409768 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -514.068411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.068411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.468411 (E_RNA) where: Base-Base interactions energy: -287.913 where: short stacking energy: -109.324 Base-Backbone interact. energy: -0.530 local terms energy: -123.025154 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -561.321677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.321677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.521677 (E_RNA) where: Base-Base interactions energy: -320.272 where: short stacking energy: -126.842 Base-Backbone interact. energy: -0.772 local terms energy: -139.703063 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -446.989193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.989193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.589193 (E_RNA) where: Base-Base interactions energy: -250.728 where: short stacking energy: -101.851 Base-Backbone interact. energy: -0.588 local terms energy: -109.273031 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -23.516 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -485.104237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.104237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.304237 (E_RNA) where: Base-Base interactions energy: -272.796 where: short stacking energy: -119.766 Base-Backbone interact. energy: 0.668 local terms energy: -121.176095 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: -91.800 (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: 9 Temperature: 1.200000 Total energy: -444.598229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.598229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.798229 (E_RNA) where: Base-Base interactions energy: -259.567 where: short stacking energy: -95.257 Base-Backbone interact. energy: -0.209 local terms energy: -93.022515 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -413.067523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.067523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.867523 (E_RNA) where: Base-Base interactions energy: -233.699 where: short stacking energy: -85.930 Base-Backbone interact. energy: 0.326 local terms energy: -91.495009 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -349.377316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.377316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.777316 (E_RNA) where: Base-Base interactions energy: -192.772 where: short stacking energy: -72.460 Base-Backbone interact. energy: -0.728 local terms energy: -98.277342 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -280.400822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.400822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.600822 (E_RNA) where: Base-Base interactions energy: -147.121 where: short stacking energy: -55.853 Base-Backbone interact. energy: 0.548 local terms energy: -78.027749 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -2.735 tors. eta vs tors. theta energy: -2.472 Dist. restrs. and SS energy: -55.800 (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: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -525.516113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.516113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.916113 (E_RNA) where: Base-Base interactions energy: -308.226 where: short stacking energy: -116.819 Base-Backbone interact. energy: -0.081 local terms energy: -132.608662 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -551.544984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.544984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.944984 (E_RNA) where: Base-Base interactions energy: -301.652 where: short stacking energy: -119.195 Base-Backbone interact. energy: -1.310 local terms energy: -145.982910 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -577.632619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.632619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.832619 (E_RNA) where: Base-Base interactions energy: -337.627 where: short stacking energy: -123.088 Base-Backbone interact. energy: 0.359 local terms energy: -139.564805 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -496.511614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.511614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.911614 (E_RNA) where: Base-Base interactions energy: -274.493 where: short stacking energy: -107.110 Base-Backbone interact. energy: -0.412 local terms energy: -128.006329 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -497.979250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.979250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.379250 (E_RNA) where: Base-Base interactions energy: -283.221 where: short stacking energy: -116.975 Base-Backbone interact. energy: 2.895 local terms energy: -124.052482 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: -93.600 (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: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -466.850487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.850487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.050487 (E_RNA) where: Base-Base interactions energy: -245.878 where: short stacking energy: -90.600 Base-Backbone interact. energy: -1.028 local terms energy: -128.144944 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: -91.800 (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: 10 Temperature: 1.200000 Total energy: -476.958229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.958229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.158229 (E_RNA) where: Base-Base interactions energy: -261.511 where: short stacking energy: -103.345 Base-Backbone interact. energy: 0.202 local terms energy: -123.850115 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -446.364808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.364808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.364808 (E_RNA) where: Base-Base interactions energy: -241.277 where: short stacking energy: -92.960 Base-Backbone interact. energy: -0.962 local terms energy: -114.125631 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -388.592042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.592042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.192042 (E_RNA) where: Base-Base interactions energy: -203.242 where: short stacking energy: -82.782 Base-Backbone interact. energy: -0.717 local terms energy: -107.232940 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -9.947 Dist. restrs. and SS energy: -77.400 (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: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -367.809061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.809061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.809061 (E_RNA) where: Base-Base interactions energy: -198.669 where: short stacking energy: -73.566 Base-Backbone interact. energy: -0.751 local terms energy: -105.388865 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -530.935052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.935052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.335052 (E_RNA) where: Base-Base interactions energy: -312.665 where: short stacking energy: -115.858 Base-Backbone interact. energy: -0.027 local terms energy: -133.643692 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -587.099000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.099000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.299000 (E_RNA) where: Base-Base interactions energy: -340.935 where: short stacking energy: -128.975 Base-Backbone interact. energy: -1.621 local terms energy: -143.988900 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -530.550956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.550956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.150956 (E_RNA) where: Base-Base interactions energy: -302.606 where: short stacking energy: -114.466 Base-Backbone interact. energy: 0.935 local terms energy: -124.479462 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -549.242302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.242302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.642302 (E_RNA) where: Base-Base interactions energy: -314.679 where: short stacking energy: -126.205 Base-Backbone interact. energy: -0.733 local terms energy: -131.230520 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: -102.600 (S_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: -487.922215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.922215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.322215 (E_RNA) where: Base-Base interactions energy: -276.650 where: short stacking energy: -107.009 Base-Backbone interact. energy: -1.496 local terms energy: -116.175954 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -485.800302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.800302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.600302 (E_RNA) where: Base-Base interactions energy: -261.169 where: short stacking energy: -95.122 Base-Backbone interact. energy: -1.602 local terms energy: -125.829360 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -425.761707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.761707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.961707 (E_RNA) where: Base-Base interactions energy: -238.854 where: short stacking energy: -98.266 Base-Backbone interact. energy: -0.435 local terms energy: -103.673097 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -420.593171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.593171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.193171 (E_RNA) where: Base-Base interactions energy: -226.027 where: short stacking energy: -96.255 Base-Backbone interact. energy: -0.815 local terms energy: -116.350664 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: -77.400 (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: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -443.251585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.251585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.251585 (E_RNA) where: Base-Base interactions energy: -257.558 where: short stacking energy: -85.322 Base-Backbone interact. energy: -2.731 local terms energy: -92.961959 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -0.987 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: -90.000 (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: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -369.439614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.439614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.239614 (E_RNA) where: Base-Base interactions energy: -206.318 where: short stacking energy: -85.117 Base-Backbone interact. energy: 0.199 local terms energy: -93.120545 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -586.527823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.527823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.927823 (E_RNA) where: Base-Base interactions energy: -335.326 where: short stacking energy: -131.037 Base-Backbone interact. energy: -1.260 local terms energy: -148.249759 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -510.360066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.360066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.960066 (E_RNA) where: Base-Base interactions energy: -300.693 where: short stacking energy: -112.013 Base-Backbone interact. energy: -1.671 local terms energy: -130.596031 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: -77.400 (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: 12 Temperature: 1.000000 Total energy: -572.339993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.339993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.939993 (E_RNA) where: Base-Base interactions energy: -323.194 where: short stacking energy: -126.773 Base-Backbone interact. energy: 0.261 local terms energy: -145.006486 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -527.089125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.089125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.489125 (E_RNA) where: Base-Base interactions energy: -305.033 where: short stacking energy: -121.261 Base-Backbone interact. energy: -0.396 local terms energy: -128.060205 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -512.588726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.588726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.988726 (E_RNA) where: Base-Base interactions energy: -294.069 where: short stacking energy: -123.800 Base-Backbone interact. energy: -1.227 local terms energy: -123.692660 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -477.683573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.683573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.683573 (E_RNA) where: Base-Base interactions energy: -277.753 where: short stacking energy: -100.755 Base-Backbone interact. energy: -0.337 local terms energy: -100.593642 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -442.209550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.209550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.809550 (E_RNA) where: Base-Base interactions energy: -236.203 where: short stacking energy: -100.328 Base-Backbone interact. energy: -0.582 local terms energy: -119.024253 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -25.107 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -434.286143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.286143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.686143 (E_RNA) where: Base-Base interactions energy: -237.448 where: short stacking energy: -84.181 Base-Backbone interact. energy: -0.999 local terms energy: -111.239358 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -13.943 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -447.962823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.962823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.962823 (E_RNA) where: Base-Base interactions energy: -252.328 where: short stacking energy: -96.721 Base-Backbone interact. energy: -0.707 local terms energy: -104.927690 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: -90.000 (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: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -436.898938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.898938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.498938 (E_RNA) where: Base-Base interactions energy: -244.527 where: short stacking energy: -81.774 Base-Backbone interact. energy: 4.467 local terms energy: -101.439557 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -595.681034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.681034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.081034 (E_RNA) where: Base-Base interactions energy: -344.076 where: short stacking energy: -125.976 Base-Backbone interact. energy: -2.247 local terms energy: -147.029366 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -583.821955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.821955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.421955 (E_RNA) where: Base-Base interactions energy: -334.768 where: short stacking energy: -135.430 Base-Backbone interact. energy: -0.019 local terms energy: -144.635488 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: -104.400 (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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -491.324731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.324731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.324731 (E_RNA) where: Base-Base interactions energy: -276.919 where: short stacking energy: -120.047 Base-Backbone interact. energy: -0.541 local terms energy: -132.864507 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -547.642044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.642044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.842044 (E_RNA) where: Base-Base interactions energy: -316.257 where: short stacking energy: -125.120 Base-Backbone interact. energy: -1.345 local terms energy: -129.240425 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -482.880880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.880880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.480880 (E_RNA) where: Base-Base interactions energy: -277.891 where: short stacking energy: -108.777 Base-Backbone interact. energy: 1.543 local terms energy: -120.133183 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -503.987614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.987614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.187614 (E_RNA) where: Base-Base interactions energy: -281.429 where: short stacking energy: -96.313 Base-Backbone interact. energy: -0.072 local terms energy: -121.686230 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -445.788497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.788497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.788497 (E_RNA) where: Base-Base interactions energy: -254.903 where: short stacking energy: -91.224 Base-Backbone interact. energy: -0.642 local terms energy: -100.243656 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -475.785119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.785119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.185119 (E_RNA) where: Base-Base interactions energy: -255.237 where: short stacking energy: -94.288 Base-Backbone interact. energy: -1.056 local terms energy: -125.891368 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -18.105 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -404.999442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.999442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.399442 (E_RNA) where: Base-Base interactions energy: -220.973 where: short stacking energy: -90.484 Base-Backbone interact. energy: -0.176 local terms energy: -99.249651 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -453.831420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.831420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.031420 (E_RNA) where: Base-Base interactions energy: -248.591 where: short stacking energy: -89.110 Base-Backbone interact. energy: -0.575 local terms energy: -104.146506 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -615.251096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.251096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.851096 (E_RNA) where: Base-Base interactions energy: -360.728 where: short stacking energy: -151.066 Base-Backbone interact. energy: -0.788 local terms energy: -149.335297 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -589.165231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.165231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.565231 (E_RNA) where: Base-Base interactions energy: -346.344 where: short stacking energy: -128.874 Base-Backbone interact. energy: -1.923 local terms energy: -138.298252 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -561.043413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.043413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.243413 (E_RNA) where: Base-Base interactions energy: -320.080 where: short stacking energy: -125.514 Base-Backbone interact. energy: -1.332 local terms energy: -138.831437 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -493.695374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.695374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.095374 (E_RNA) where: Base-Base interactions energy: -284.341 where: short stacking energy: -121.619 Base-Backbone interact. energy: 2.496 local terms energy: -136.249576 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: -75.600 (S_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: 14 Temperature: 1.100000 Total energy: -491.897610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.897610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.297610 (E_RNA) where: Base-Base interactions energy: -282.674 where: short stacking energy: -107.930 Base-Backbone interact. energy: 0.171 local terms energy: -106.795410 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: -102.600 (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: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -484.486523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.486523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.686523 (E_RNA) where: Base-Base interactions energy: -248.592 where: short stacking energy: -87.198 Base-Backbone interact. energy: -1.291 local terms energy: -133.803918 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -498.278346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.278346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.478346 (E_RNA) where: Base-Base interactions energy: -286.478 where: short stacking energy: -117.606 Base-Backbone interact. energy: -0.707 local terms energy: -119.294141 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -449.190627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.190627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.790627 (E_RNA) where: Base-Base interactions energy: -248.879 where: short stacking energy: -93.899 Base-Backbone interact. energy: -0.832 local terms energy: -113.079415 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -480.400604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.400604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.000604 (E_RNA) where: Base-Base interactions energy: -269.653 where: short stacking energy: -104.762 Base-Backbone interact. energy: -0.444 local terms energy: -114.903112 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -415.010454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.010454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.210454 (E_RNA) where: Base-Base interactions energy: -229.153 where: short stacking energy: -86.393 Base-Backbone interact. energy: -0.296 local terms energy: -102.761368 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: -82.800 (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: 15 Temperature: 0.900000 Total energy: -628.170252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.170252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.970252 (E_RNA) where: Base-Base interactions energy: -368.638 where: short stacking energy: -156.271 Base-Backbone interact. energy: 0.452 local terms energy: -153.783873 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -590.152198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.152198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.552198 (E_RNA) where: Base-Base interactions energy: -348.543 where: short stacking energy: -122.968 Base-Backbone interact. energy: -3.221 local terms energy: -135.787992 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -542.075876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.075876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.275876 (E_RNA) where: Base-Base interactions energy: -304.695 where: short stacking energy: -126.578 Base-Backbone interact. energy: -0.914 local terms energy: -135.666689 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: -100.800 (S_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: 15 Temperature: 1.050000 Total energy: -476.030323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.030323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.230323 (E_RNA) where: Base-Base interactions energy: -273.058 where: short stacking energy: -101.357 Base-Backbone interact. energy: -0.360 local terms energy: -101.812705 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -465.312687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.312687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.512687 (E_RNA) where: Base-Base interactions energy: -266.711 where: short stacking energy: -110.939 Base-Backbone interact. energy: -0.649 local terms energy: -124.152283 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -528.916388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.916388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.716388 (E_RNA) where: Base-Base interactions energy: -304.855 where: short stacking energy: -128.983 Base-Backbone interact. energy: -0.527 local terms energy: -126.334863 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -450.502237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.502237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.102237 (E_RNA) where: Base-Base interactions energy: -248.085 where: short stacking energy: -85.789 Base-Backbone interact. energy: -1.023 local terms energy: -114.993905 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -15.681 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -473.255006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.255006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.255006 (E_RNA) where: Base-Base interactions energy: -266.223 where: short stacking energy: -104.136 Base-Backbone interact. energy: -0.755 local terms energy: -116.277007 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -454.481850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.481850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.481850 (E_RNA) where: Base-Base interactions energy: -258.130 where: short stacking energy: -99.438 Base-Backbone interact. energy: 0.645 local terms energy: -106.996377 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -423.782817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.782817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.782817 (E_RNA) where: Base-Base interactions energy: -238.255 where: short stacking energy: -100.398 Base-Backbone interact. energy: 0.780 local terms energy: -105.308433 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -618.164443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.164443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.564443 (E_RNA) where: Base-Base interactions energy: -359.274 where: short stacking energy: -145.015 Base-Backbone interact. energy: 0.943 local terms energy: -157.233898 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -580.440157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.440157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.840157 (E_RNA) where: Base-Base interactions energy: -339.986 where: short stacking energy: -124.684 Base-Backbone interact. energy: -2.264 local terms energy: -135.590582 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -558.736019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.736019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.936019 (E_RNA) where: Base-Base interactions energy: -317.477 where: short stacking energy: -123.787 Base-Backbone interact. energy: -1.752 local terms energy: -138.706379 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: -100.800 (S_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: 16 Temperature: 1.050000 Total energy: -480.132411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.132411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.732411 (E_RNA) where: Base-Base interactions energy: -270.592 where: short stacking energy: -107.382 Base-Backbone interact. energy: 0.375 local terms energy: -114.514959 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -20.707 Dist. restrs. and SS energy: -95.400 (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: 16 Temperature: 1.100000 Total energy: -527.000411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.000411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.400411 (E_RNA) where: Base-Base interactions energy: -294.452 where: short stacking energy: -117.200 Base-Backbone interact. energy: 0.073 local terms energy: -139.021570 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -475.415110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.415110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.615110 (E_RNA) where: Base-Base interactions energy: -294.442 where: short stacking energy: -103.590 Base-Backbone interact. energy: 0.013 local terms energy: -107.186499 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: -73.800 (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: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -449.524658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.524658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.924658 (E_RNA) where: Base-Base interactions energy: -252.190 where: short stacking energy: -93.697 Base-Backbone interact. energy: -1.760 local terms energy: -101.974647 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -11.988 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -493.642020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.642020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.042020 (E_RNA) where: Base-Base interactions energy: -293.053 where: short stacking energy: -100.910 Base-Backbone interact. energy: -1.033 local terms energy: -96.956521 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -459.285632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.285632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.685632 (E_RNA) where: Base-Base interactions energy: -249.238 where: short stacking energy: -92.471 Base-Backbone interact. energy: -0.002 local terms energy: -116.445353 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -414.344904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.344904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.544904 (E_RNA) where: Base-Base interactions energy: -229.314 where: short stacking energy: -89.532 Base-Backbone interact. energy: -0.443 local terms energy: -92.787792 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: -91.800 (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: 17 Temperature: 0.900000 Total energy: -634.292729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.292729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.492729 (E_RNA) where: Base-Base interactions energy: -376.966 where: short stacking energy: -149.115 Base-Backbone interact. energy: 0.689 local terms energy: -157.215504 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -582.085656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.085656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.685656 (E_RNA) where: Base-Base interactions energy: -333.266 where: short stacking energy: -129.990 Base-Backbone interact. energy: -0.514 local terms energy: -144.190471 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -571.979314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.979314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.979314 (E_RNA) where: Base-Base interactions energy: -327.249 where: short stacking energy: -125.894 Base-Backbone interact. energy: -1.189 local terms energy: -135.541477 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -535.863803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.863803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.263803 (E_RNA) where: Base-Base interactions energy: -307.491 where: short stacking energy: -122.228 Base-Backbone interact. energy: -0.584 local terms energy: -134.188522 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -462.857901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.857901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.057901 (E_RNA) where: Base-Base interactions energy: -258.687 where: short stacking energy: -84.456 Base-Backbone interact. energy: -0.290 local terms energy: -112.080734 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -459.433347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.433347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.033347 (E_RNA) where: Base-Base interactions energy: -252.374 where: short stacking energy: -92.479 Base-Backbone interact. energy: 0.147 local terms energy: -111.806684 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: -95.400 (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: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -488.643351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.643351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.443351 (E_RNA) where: Base-Base interactions energy: -283.558 where: short stacking energy: -123.001 Base-Backbone interact. energy: -0.651 local terms energy: -125.234259 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -448.071746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.071746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.871746 (E_RNA) where: Base-Base interactions energy: -244.821 where: short stacking energy: -94.226 Base-Backbone interact. energy: -1.381 local terms energy: -113.669919 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -478.038911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.038911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.438911 (E_RNA) where: Base-Base interactions energy: -261.445 where: short stacking energy: -108.075 Base-Backbone interact. energy: 0.722 local terms energy: -123.715314 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -490.226455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.226455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.626455 (E_RNA) where: Base-Base interactions energy: -283.587 where: short stacking energy: -103.938 Base-Backbone interact. energy: 1.404 local terms energy: -105.443315 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -641.142343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.142343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.142343 (E_RNA) where: Base-Base interactions energy: -368.841 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.691 local terms energy: -163.610430 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -585.874490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.874490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.274490 (E_RNA) where: Base-Base interactions energy: -340.009 where: short stacking energy: -126.891 Base-Backbone interact. energy: -2.076 local terms energy: -141.190145 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -576.605254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.605254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.805254 (E_RNA) where: Base-Base interactions energy: -330.301 where: short stacking energy: -131.883 Base-Backbone interact. energy: 0.194 local terms energy: -145.698465 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: -100.800 (S_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: 18 Temperature: 1.050000 Total energy: -560.942997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.942997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.142997 (E_RNA) where: Base-Base interactions energy: -331.125 where: short stacking energy: -134.240 Base-Backbone interact. energy: -1.709 local terms energy: -128.813047 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -480.564919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.564919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.964919 (E_RNA) where: Base-Base interactions energy: -283.519 where: short stacking energy: -106.483 Base-Backbone interact. energy: 1.619 local terms energy: -105.064071 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -479.292745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.292745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.692745 (E_RNA) where: Base-Base interactions energy: -268.865 where: short stacking energy: -98.759 Base-Backbone interact. energy: -0.676 local terms energy: -116.151287 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: -93.600 (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: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -469.864900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.864900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.864900 (E_RNA) where: Base-Base interactions energy: -265.161 where: short stacking energy: -107.869 Base-Backbone interact. energy: -0.530 local terms energy: -114.173026 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -446.228964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.228964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.828964 (E_RNA) where: Base-Base interactions energy: -271.137 where: short stacking energy: -103.213 Base-Backbone interact. energy: 4.655 local terms energy: -102.346728 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: -77.400 (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: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -506.333507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.333507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.933507 (E_RNA) where: Base-Base interactions energy: -283.856 where: short stacking energy: -103.018 Base-Backbone interact. energy: -0.361 local terms energy: -117.717324 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -494.336547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.336547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.136547 (E_RNA) where: Base-Base interactions energy: -287.008 where: short stacking energy: -104.755 Base-Backbone interact. energy: -0.535 local terms energy: -109.593738 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -634.675996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.675996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.675996 (E_RNA) where: Base-Base interactions energy: -376.564 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.113 local terms energy: -149.998981 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -574.330730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.330730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.730730 (E_RNA) where: Base-Base interactions energy: -337.376 where: short stacking energy: -122.201 Base-Backbone interact. energy: -2.665 local terms energy: -131.690315 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -566.130884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.130884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.930884 (E_RNA) where: Base-Base interactions energy: -319.613 where: short stacking energy: -116.184 Base-Backbone interact. energy: -2.290 local terms energy: -138.027545 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: -106.200 (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: 19 Temperature: 1.050000 Total energy: -533.214937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.214937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.014937 (E_RNA) where: Base-Base interactions energy: -299.908 where: short stacking energy: -115.543 Base-Backbone interact. energy: -0.358 local terms energy: -126.749096 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -538.911267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.911267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.111267 (E_RNA) where: Base-Base interactions energy: -311.290 where: short stacking energy: -115.110 Base-Backbone interact. energy: -0.499 local terms energy: -126.322427 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -476.283720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.283720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.883720 (E_RNA) where: Base-Base interactions energy: -263.813 where: short stacking energy: -102.754 Base-Backbone interact. energy: -0.379 local terms energy: -116.691850 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: -95.400 (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: 19 Temperature: 1.200000 Total energy: -478.626721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.626721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.826721 (E_RNA) where: Base-Base interactions energy: -275.338 where: short stacking energy: -108.664 Base-Backbone interact. energy: -0.769 local terms energy: -110.719612 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -517.772419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.772419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.972419 (E_RNA) where: Base-Base interactions energy: -307.117 where: short stacking energy: -114.899 Base-Backbone interact. energy: 4.176 local terms energy: -114.031534 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -461.590806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.590806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.990806 (E_RNA) where: Base-Base interactions energy: -250.577 where: short stacking energy: -95.206 Base-Backbone interact. energy: -0.605 local terms energy: -116.808428 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -21.476 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -487.145146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.145146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.145146 (E_RNA) where: Base-Base interactions energy: -268.919 where: short stacking energy: -103.094 Base-Backbone interact. energy: -0.517 local terms energy: -118.709844 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -627.843931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.843931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.643931 (E_RNA) where: Base-Base interactions energy: -366.639 where: short stacking energy: -148.130 Base-Backbone interact. energy: 1.424 local terms energy: -156.428397 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -576.971512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.971512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.771512 (E_RNA) where: Base-Base interactions energy: -341.438 where: short stacking energy: -126.119 Base-Backbone interact. energy: -1.700 local terms energy: -127.633836 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -572.932653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.932653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.932653 (E_RNA) where: Base-Base interactions energy: -331.332 where: short stacking energy: -134.747 Base-Backbone interact. energy: -1.612 local terms energy: -131.988256 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: -108.000 (S_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: 20 Temperature: 1.050000 Total energy: -536.504778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.504778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.504778 (E_RNA) where: Base-Base interactions energy: -291.038 where: short stacking energy: -106.552 Base-Backbone interact. energy: -0.973 local terms energy: -136.494299 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -545.098585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.098585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.898585 (E_RNA) where: Base-Base interactions energy: -322.718 where: short stacking energy: -121.500 Base-Backbone interact. energy: -0.686 local terms energy: -115.494503 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -496.119909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.119909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.119909 (E_RNA) where: Base-Base interactions energy: -275.943 where: short stacking energy: -107.016 Base-Backbone interact. energy: -0.066 local terms energy: -121.110920 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -509.403455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.403455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.603455 (E_RNA) where: Base-Base interactions energy: -286.486 where: short stacking energy: -103.134 Base-Backbone interact. energy: -0.874 local terms energy: -121.243478 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -449.410690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.410690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.010690 (E_RNA) where: Base-Base interactions energy: -251.939 where: short stacking energy: -95.988 Base-Backbone interact. energy: 1.715 local terms energy: -112.786575 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: -86.400 (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: 20 Temperature: 1.300000 Total energy: -493.039010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.039010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.839010 (E_RNA) where: Base-Base interactions energy: -284.170 where: short stacking energy: -104.586 Base-Backbone interact. energy: -0.234 local terms energy: -111.434952 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -496.725082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.725082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.725082 (E_RNA) where: Base-Base interactions energy: -276.993 where: short stacking energy: -105.966 Base-Backbone interact. energy: -0.450 local terms energy: -120.281959 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -626.229092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.229092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.229092 (E_RNA) where: Base-Base interactions energy: -369.519 where: short stacking energy: -152.923 Base-Backbone interact. energy: -0.364 local terms energy: -148.345788 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -606.695329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.695329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.095329 (E_RNA) where: Base-Base interactions energy: -360.993 where: short stacking energy: -132.354 Base-Backbone interact. energy: -1.910 local terms energy: -141.193025 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -564.536171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.536171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.936171 (E_RNA) where: Base-Base interactions energy: -341.727 where: short stacking energy: -126.311 Base-Backbone interact. energy: -0.356 local terms energy: -119.852501 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -549.789484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.789484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.389484 (E_RNA) where: Base-Base interactions energy: -312.706 where: short stacking energy: -122.486 Base-Backbone interact. energy: -1.955 local terms energy: -130.728966 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -528.660559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.660559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.260559 (E_RNA) where: Base-Base interactions energy: -306.742 where: short stacking energy: -114.096 Base-Backbone interact. energy: 1.427 local terms energy: -118.945198 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -535.525905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.525905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.725905 (E_RNA) where: Base-Base interactions energy: -311.409 where: short stacking energy: -119.581 Base-Backbone interact. energy: -1.038 local terms energy: -122.278804 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: -100.800 (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: 21 Temperature: 1.200000 Total energy: -521.240170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.240170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.040170 (E_RNA) where: Base-Base interactions energy: -298.474 where: short stacking energy: -103.361 Base-Backbone interact. energy: 0.810 local terms energy: -126.375514 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -502.354166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.354166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.554166 (E_RNA) where: Base-Base interactions energy: -284.552 where: short stacking energy: -105.338 Base-Backbone interact. energy: 1.163 local terms energy: -118.164992 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: -100.800 (S_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: 21 Temperature: 1.300000 Total energy: -459.296500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.296500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.496500 (E_RNA) where: Base-Base interactions energy: -257.273 where: short stacking energy: -92.571 Base-Backbone interact. energy: -1.550 local terms energy: -99.673851 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: -100.800 (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: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -496.973888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.973888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.973888 (E_RNA) where: Base-Base interactions energy: -295.937 where: short stacking energy: -118.262 Base-Backbone interact. energy: -0.168 local terms energy: -101.868615 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -606.857841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.857841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.257841 (E_RNA) where: Base-Base interactions energy: -354.460 where: short stacking energy: -120.440 Base-Backbone interact. energy: -1.276 local terms energy: -148.521565 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -31.164 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -610.155460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.155460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.755460 (E_RNA) where: Base-Base interactions energy: -363.540 where: short stacking energy: -140.283 Base-Backbone interact. energy: 1.053 local terms energy: -143.268217 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -563.515766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.515766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.915766 (E_RNA) where: Base-Base interactions energy: -334.983 where: short stacking energy: -135.631 Base-Backbone interact. energy: 0.339 local terms energy: -126.271332 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -556.345158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.345158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.545158 (E_RNA) where: Base-Base interactions energy: -325.862 where: short stacking energy: -124.364 Base-Backbone interact. energy: -0.996 local terms energy: -128.687114 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -543.129200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.129200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.529200 (E_RNA) where: Base-Base interactions energy: -322.804 where: short stacking energy: -120.715 Base-Backbone interact. energy: -0.165 local terms energy: -117.559956 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: -102.600 (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: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -505.010822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.010822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.010822 (E_RNA) where: Base-Base interactions energy: -274.995 where: short stacking energy: -96.003 Base-Backbone interact. energy: 0.802 local terms energy: -131.818039 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -508.499397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.499397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.699397 (E_RNA) where: Base-Base interactions energy: -278.952 where: short stacking energy: -112.455 Base-Backbone interact. energy: 0.955 local terms energy: -129.702598 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -484.086517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.086517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.886517 (E_RNA) where: Base-Base interactions energy: -282.021 where: short stacking energy: -94.339 Base-Backbone interact. energy: -0.006 local terms energy: -104.860231 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -506.518678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.518678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.718678 (E_RNA) where: Base-Base interactions energy: -294.158 where: short stacking energy: -123.222 Base-Backbone interact. energy: 0.399 local terms energy: -111.959003 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -438.029730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.029730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.229730 (E_RNA) where: Base-Base interactions energy: -243.110 where: short stacking energy: -86.400 Base-Backbone interact. energy: 0.252 local terms energy: -103.372247 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -13.206 Dist. restrs. and SS energy: -91.800 (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: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -600.608902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.608902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.808902 (E_RNA) where: Base-Base interactions energy: -347.276 where: short stacking energy: -121.579 Base-Backbone interact. energy: -2.091 local terms energy: -150.442571 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -577.556454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.556454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.556454 (E_RNA) where: Base-Base interactions energy: -331.403 where: short stacking energy: -131.718 Base-Backbone interact. energy: -0.308 local terms energy: -146.845074 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -605.219500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.219500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.819500 (E_RNA) where: Base-Base interactions energy: -346.471 where: short stacking energy: -140.004 Base-Backbone interact. energy: 0.338 local terms energy: -154.687087 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -571.783699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.783699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.183699 (E_RNA) where: Base-Base interactions energy: -332.199 where: short stacking energy: -136.959 Base-Backbone interact. energy: -0.371 local terms energy: -136.613449 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: -102.600 (S_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: -545.318136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.318136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.518136 (E_RNA) where: Base-Base interactions energy: -312.110 where: short stacking energy: -114.686 Base-Backbone interact. energy: -0.119 local terms energy: -132.635366 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -543.098136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.098136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.898136 (E_RNA) where: Base-Base interactions energy: -308.743 where: short stacking energy: -108.015 Base-Backbone interact. energy: -0.857 local terms energy: -127.297480 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -467.593816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.593816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.993816 (E_RNA) where: Base-Base interactions energy: -261.532 where: short stacking energy: -105.052 Base-Backbone interact. energy: -1.553 local terms energy: -110.908720 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -520.818393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.818393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.618393 (E_RNA) where: Base-Base interactions energy: -292.482 where: short stacking energy: -116.806 Base-Backbone interact. energy: -0.285 local terms energy: -130.851206 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -483.554276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.554276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.754276 (E_RNA) where: Base-Base interactions energy: -266.499 where: short stacking energy: -100.378 Base-Backbone interact. energy: 0.784 local terms energy: -117.039876 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -470.889974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.889974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.889974 (E_RNA) where: Base-Base interactions energy: -267.602 where: short stacking energy: -102.619 Base-Backbone interact. energy: -0.200 local terms energy: -113.088477 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -606.170471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.170471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.570471 (E_RNA) where: Base-Base interactions energy: -357.522 where: short stacking energy: -129.572 Base-Backbone interact. energy: -1.468 local terms energy: -144.580349 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -577.996388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.996388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.196388 (E_RNA) where: Base-Base interactions energy: -329.579 where: short stacking energy: -128.875 Base-Backbone interact. energy: -0.587 local terms energy: -147.030942 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -619.967236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.967236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.367236 (E_RNA) where: Base-Base interactions energy: -366.815 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.201 local terms energy: -150.350826 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -576.214695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.214695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.214695 (E_RNA) where: Base-Base interactions energy: -332.635 where: short stacking energy: -123.889 Base-Backbone interact. energy: -0.605 local terms energy: -143.974733 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -558.049803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.049803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.449803 (E_RNA) where: Base-Base interactions energy: -320.215 where: short stacking energy: -123.234 Base-Backbone interact. energy: -0.467 local terms energy: -134.767535 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: -102.600 (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: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -523.460034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.460034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.860034 (E_RNA) where: Base-Base interactions energy: -293.183 where: short stacking energy: -125.994 Base-Backbone interact. energy: -0.361 local terms energy: -136.315723 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -515.417345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.417345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.017345 (E_RNA) where: Base-Base interactions energy: -289.978 where: short stacking energy: -115.231 Base-Backbone interact. energy: -0.411 local terms energy: -120.628138 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -464.779401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.779401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.179401 (E_RNA) where: Base-Base interactions energy: -270.516 where: short stacking energy: -104.016 Base-Backbone interact. energy: 0.782 local terms energy: -101.445301 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -464.323893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.323893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.723893 (E_RNA) where: Base-Base interactions energy: -260.653 where: short stacking energy: -105.251 Base-Backbone interact. energy: 0.089 local terms energy: -110.159446 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -458.116823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.116823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.916823 (E_RNA) where: Base-Base interactions energy: -252.919 where: short stacking energy: -92.932 Base-Backbone interact. energy: -0.031 local terms energy: -107.966902 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -604.179718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.179718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.579718 (E_RNA) where: Base-Base interactions energy: -351.084 where: short stacking energy: -133.120 Base-Backbone interact. energy: -1.751 local terms energy: -148.744957 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -618.953898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.953898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.953898 (E_RNA) where: Base-Base interactions energy: -359.042 where: short stacking energy: -135.418 Base-Backbone interact. energy: -0.284 local terms energy: -151.627978 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -564.421860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.421860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.821860 (E_RNA) where: Base-Base interactions energy: -328.150 where: short stacking energy: -124.085 Base-Backbone interact. energy: -1.157 local terms energy: -132.514414 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -571.091279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.091279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.091279 (E_RNA) where: Base-Base interactions energy: -324.094 where: short stacking energy: -127.962 Base-Backbone interact. energy: -0.197 local terms energy: -138.799611 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -546.816447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.816447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.016447 (E_RNA) where: Base-Base interactions energy: -308.897 where: short stacking energy: -117.371 Base-Backbone interact. energy: -0.285 local terms energy: -136.834481 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -550.468968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.468968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.868968 (E_RNA) where: Base-Base interactions energy: -316.731 where: short stacking energy: -117.441 Base-Backbone interact. energy: -1.276 local terms energy: -129.862216 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: -102.600 (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: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -536.176834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.176834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.376834 (E_RNA) where: Base-Base interactions energy: -296.150 where: short stacking energy: -112.284 Base-Backbone interact. energy: -1.249 local terms energy: -137.978421 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -475.140070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.140070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.540070 (E_RNA) where: Base-Base interactions energy: -273.948 where: short stacking energy: -97.357 Base-Backbone interact. energy: 0.362 local terms energy: -107.954237 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -475.499595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.499595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.299595 (E_RNA) where: Base-Base interactions energy: -267.533 where: short stacking energy: -98.808 Base-Backbone interact. energy: 0.891 local terms energy: -111.657599 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -450.124321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.124321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.524321 (E_RNA) where: Base-Base interactions energy: -249.384 where: short stacking energy: -96.009 Base-Backbone interact. energy: -0.347 local terms energy: -106.792870 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -643.177650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.177650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.977650 (E_RNA) where: Base-Base interactions energy: -383.276 where: short stacking energy: -152.173 Base-Backbone interact. energy: -0.241 local terms energy: -154.332653 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -597.533016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.533016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.533016 (E_RNA) where: Base-Base interactions energy: -356.031 where: short stacking energy: -135.684 Base-Backbone interact. energy: -2.082 local terms energy: -140.420645 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -31.998 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -574.769291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.769291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.569291 (E_RNA) where: Base-Base interactions energy: -336.586 where: short stacking energy: -132.942 Base-Backbone interact. energy: -0.882 local terms energy: -131.102096 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -550.908895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.908895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.708895 (E_RNA) where: Base-Base interactions energy: -325.540 where: short stacking energy: -107.126 Base-Backbone interact. energy: -1.432 local terms energy: -117.737324 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -575.646724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.646724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.246724 (E_RNA) where: Base-Base interactions energy: -340.095 where: short stacking energy: -132.634 Base-Backbone interact. energy: -0.744 local terms energy: -130.407735 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -534.615836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.615836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.015836 (E_RNA) where: Base-Base interactions energy: -297.681 where: short stacking energy: -117.433 Base-Backbone interact. energy: 0.378 local terms energy: -134.713353 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: -102.600 (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: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -502.783452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.783452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.983452 (E_RNA) where: Base-Base interactions energy: -286.576 where: short stacking energy: -113.150 Base-Backbone interact. energy: -1.804 local terms energy: -122.602813 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -474.741258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.741258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.141258 (E_RNA) where: Base-Base interactions energy: -267.360 where: short stacking energy: -105.969 Base-Backbone interact. energy: 2.777 local terms energy: -116.558505 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -459.953335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.953335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.353335 (E_RNA) where: Base-Base interactions energy: -261.271 where: short stacking energy: -87.903 Base-Backbone interact. energy: 7.169 local terms energy: -112.251477 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -461.760932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.760932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.560932 (E_RNA) where: Base-Base interactions energy: -260.485 where: short stacking energy: -94.747 Base-Backbone interact. energy: -0.433 local terms energy: -103.642300 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -642.839802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.839802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.839802 (E_RNA) where: Base-Base interactions energy: -379.565 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.173 local terms energy: -155.101682 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -590.287772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.287772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.687772 (E_RNA) where: Base-Base interactions energy: -354.470 where: short stacking energy: -121.726 Base-Backbone interact. energy: -2.361 local terms energy: -130.856116 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -596.681180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.681180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.481180 (E_RNA) where: Base-Base interactions energy: -347.080 where: short stacking energy: -135.206 Base-Backbone interact. energy: -0.400 local terms energy: -143.000698 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: -106.200 (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: 27 Temperature: 1.050000 Total energy: -575.639284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.639284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.039284 (E_RNA) where: Base-Base interactions energy: -334.653 where: short stacking energy: -125.147 Base-Backbone interact. energy: -0.274 local terms energy: -138.112323 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: -102.600 (S_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: 27 Temperature: 1.100000 Total energy: -516.967318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.967318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.567318 (E_RNA) where: Base-Base interactions energy: -289.005 where: short stacking energy: -114.156 Base-Backbone interact. energy: -0.363 local terms energy: -132.198773 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -544.808757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.808757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.208757 (E_RNA) where: Base-Base interactions energy: -317.669 where: short stacking energy: -118.178 Base-Backbone interact. energy: -0.546 local terms energy: -123.993419 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: -102.600 (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: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -491.725900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.725900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.325900 (E_RNA) where: Base-Base interactions energy: -276.535 where: short stacking energy: -106.348 Base-Backbone interact. energy: -0.596 local terms energy: -119.195092 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -465.321073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.321073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.721073 (E_RNA) where: Base-Base interactions energy: -263.263 where: short stacking energy: -96.083 Base-Backbone interact. energy: 0.279 local terms energy: -108.737933 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -487.925554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.925554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.125554 (E_RNA) where: Base-Base interactions energy: -281.450 where: short stacking energy: -97.385 Base-Backbone interact. energy: -0.256 local terms energy: -105.419103 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: -100.800 (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: 27 Temperature: 1.350000 Total energy: -435.758285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.758285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.958285 (E_RNA) where: Base-Base interactions energy: -238.995 where: short stacking energy: -88.881 Base-Backbone interact. energy: 2.034 local terms energy: -106.997317 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: -91.800 (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: 28 Temperature: 0.900000 Total energy: -651.150079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.150079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.950079 (E_RNA) where: Base-Base interactions energy: -383.627 where: short stacking energy: -148.534 Base-Backbone interact. energy: -0.072 local terms energy: -161.251961 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -594.473101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.473101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.873101 (E_RNA) where: Base-Base interactions energy: -347.610 where: short stacking energy: -121.808 Base-Backbone interact. energy: -1.220 local terms energy: -143.279595 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -29.008 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -573.344941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.344941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.144941 (E_RNA) where: Base-Base interactions energy: -339.164 where: short stacking energy: -126.960 Base-Backbone interact. energy: -0.337 local terms energy: -127.643112 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -593.532884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.532884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.532884 (E_RNA) where: Base-Base interactions energy: -348.385 where: short stacking energy: -133.025 Base-Backbone interact. energy: -0.095 local terms energy: -137.052880 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -561.319412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.319412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.919412 (E_RNA) where: Base-Base interactions energy: -328.659 where: short stacking energy: -126.477 Base-Backbone interact. energy: 0.772 local terms energy: -129.033012 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -525.891323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.891323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.891323 (E_RNA) where: Base-Base interactions energy: -295.961 where: short stacking energy: -116.872 Base-Backbone interact. energy: 0.210 local terms energy: -131.140604 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -519.241328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.241328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.041328 (E_RNA) where: Base-Base interactions energy: -294.722 where: short stacking energy: -103.856 Base-Backbone interact. energy: 1.481 local terms energy: -128.800659 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -496.328869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.328869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.128869 (E_RNA) where: Base-Base interactions energy: -285.863 where: short stacking energy: -99.888 Base-Backbone interact. energy: 0.354 local terms energy: -113.620134 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: -97.200 (S_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: -519.387108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.387108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.187108 (E_RNA) where: Base-Base interactions energy: -291.454 where: short stacking energy: -106.883 Base-Backbone interact. energy: -0.602 local terms energy: -121.130706 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -416.433578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.433578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.833578 (E_RNA) where: Base-Base interactions energy: -227.196 where: short stacking energy: -76.773 Base-Backbone interact. energy: -1.562 local terms energy: -94.076037 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -12.234 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -646.567969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.567969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.567969 (E_RNA) where: Base-Base interactions energy: -370.967 where: short stacking energy: -152.203 Base-Backbone interact. energy: -0.858 local terms energy: -166.742507 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: -108.000 (S_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: 29 Temperature: 0.950000 Total energy: -592.811647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.811647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.411647 (E_RNA) where: Base-Base interactions energy: -338.232 where: short stacking energy: -139.687 Base-Backbone interact. energy: -0.594 local terms energy: -149.585882 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -591.823353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.823353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.223353 (E_RNA) where: Base-Base interactions energy: -352.538 where: short stacking energy: -119.041 Base-Backbone interact. energy: -2.204 local terms energy: -135.084506 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -24.971 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -593.371962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.371962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.171962 (E_RNA) where: Base-Base interactions energy: -336.668 where: short stacking energy: -136.093 Base-Backbone interact. energy: -0.279 local terms energy: -150.224786 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -535.432798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.432798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.632798 (E_RNA) where: Base-Base interactions energy: -303.570 where: short stacking energy: -118.017 Base-Backbone interact. energy: -0.200 local terms energy: -130.863216 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -535.663040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.663040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.663040 (E_RNA) where: Base-Base interactions energy: -315.733 where: short stacking energy: -112.280 Base-Backbone interact. energy: -0.632 local terms energy: -120.298437 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -525.774424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.774424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.574424 (E_RNA) where: Base-Base interactions energy: -294.753 where: short stacking energy: -99.625 Base-Backbone interact. energy: -0.839 local terms energy: -123.982945 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -32.186 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -547.729557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.729557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.529557 (E_RNA) where: Base-Base interactions energy: -323.399 where: short stacking energy: -115.578 Base-Backbone interact. energy: -0.611 local terms energy: -117.518893 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -471.383159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.383159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.983159 (E_RNA) where: Base-Base interactions energy: -261.461 where: short stacking energy: -96.607 Base-Backbone interact. energy: 4.851 local terms energy: -119.373801 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -478.570280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.570280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.570280 (E_RNA) where: Base-Base interactions energy: -268.296 where: short stacking energy: -102.192 Base-Backbone interact. energy: -0.725 local terms energy: -110.549319 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -637.053818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.053818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.053818 (E_RNA) where: Base-Base interactions energy: -374.282 where: short stacking energy: -153.223 Base-Backbone interact. energy: -0.102 local terms energy: -154.669450 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: -108.000 (S_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: 30 Temperature: 0.950000 Total energy: -587.807851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.807851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.807851 (E_RNA) where: Base-Base interactions energy: -334.277 where: short stacking energy: -127.082 Base-Backbone interact. energy: -0.768 local terms energy: -144.762737 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -593.019794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.019794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.819794 (E_RNA) where: Base-Base interactions energy: -335.177 where: short stacking energy: -129.195 Base-Backbone interact. energy: -1.276 local terms energy: -150.367105 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -572.082064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.082064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.282064 (E_RNA) where: Base-Base interactions energy: -340.801 where: short stacking energy: -113.709 Base-Backbone interact. energy: -0.880 local terms energy: -129.600787 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -30.441 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -564.235712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.235712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.035712 (E_RNA) where: Base-Base interactions energy: -321.787 where: short stacking energy: -119.247 Base-Backbone interact. energy: -1.105 local terms energy: -135.143799 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -515.619359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.619359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.819359 (E_RNA) where: Base-Base interactions energy: -292.936 where: short stacking energy: -117.234 Base-Backbone interact. energy: 0.971 local terms energy: -122.854238 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -551.972565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.972565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.772565 (E_RNA) where: Base-Base interactions energy: -308.790 where: short stacking energy: -112.694 Base-Backbone interact. energy: -0.428 local terms energy: -136.553916 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -502.754892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.754892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.354892 (E_RNA) where: Base-Base interactions energy: -281.566 where: short stacking energy: -107.483 Base-Backbone interact. energy: -0.553 local terms energy: -116.235536 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -481.734662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.734662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.934662 (E_RNA) where: Base-Base interactions energy: -273.094 where: short stacking energy: -102.525 Base-Backbone interact. energy: -0.262 local terms energy: -107.578973 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: -100.800 (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: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -456.894917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.894917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.694917 (E_RNA) where: Base-Base interactions energy: -256.454 where: short stacking energy: -101.751 Base-Backbone interact. energy: 0.247 local terms energy: -104.665037 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -636.692308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.692308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.692308 (E_RNA) where: Base-Base interactions energy: -365.133 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.676 local terms energy: -162.883492 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -599.638793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.638793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.638793 (E_RNA) where: Base-Base interactions energy: -333.142 where: short stacking energy: -129.423 Base-Backbone interact. energy: -0.097 local terms energy: -158.399705 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -584.461341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.461341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.461341 (E_RNA) where: Base-Base interactions energy: -337.285 where: short stacking energy: -128.815 Base-Backbone interact. energy: -1.339 local terms energy: -137.837460 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: -108.000 (S_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: -564.819666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.819666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.819666 (E_RNA) where: Base-Base interactions energy: -333.037 where: short stacking energy: -124.880 Base-Backbone interact. energy: -1.460 local terms energy: -131.492695 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -582.079690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.079690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.479690 (E_RNA) where: Base-Base interactions energy: -337.679 where: short stacking energy: -129.091 Base-Backbone interact. energy: 0.572 local terms energy: -142.372541 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -555.960085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.960085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.960085 (E_RNA) where: Base-Base interactions energy: -316.886 where: short stacking energy: -128.821 Base-Backbone interact. energy: -0.027 local terms energy: -131.047257 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -531.679624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.679624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.879624 (E_RNA) where: Base-Base interactions energy: -307.116 where: short stacking energy: -120.517 Base-Backbone interact. energy: -0.130 local terms energy: -123.634476 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -495.306710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.306710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.906710 (E_RNA) where: Base-Base interactions energy: -283.969 where: short stacking energy: -102.786 Base-Backbone interact. energy: 2.172 local terms energy: -109.110207 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -453.891624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.891624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.891624 (E_RNA) where: Base-Base interactions energy: -246.648 where: short stacking energy: -97.978 Base-Backbone interact. energy: -0.200 local terms energy: -117.042890 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -21.514 Dist. restrs. and SS energy: -90.000 (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: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -462.652792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.652792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.452792 (E_RNA) where: Base-Base interactions energy: -260.364 where: short stacking energy: -107.672 Base-Backbone interact. energy: -0.453 local terms energy: -104.635412 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -627.345724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.345724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.345724 (E_RNA) where: Base-Base interactions energy: -360.086 where: short stacking energy: -145.674 Base-Backbone interact. energy: -0.044 local terms energy: -159.216189 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: -108.000 (S_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: 32 Temperature: 0.950000 Total energy: -597.723853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.723853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.523853 (E_RNA) where: Base-Base interactions energy: -343.558 where: short stacking energy: -127.270 Base-Backbone interact. energy: -0.075 local terms energy: -147.890409 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -599.652510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.652510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.252510 (E_RNA) where: Base-Base interactions energy: -349.358 where: short stacking energy: -133.868 Base-Backbone interact. energy: -0.478 local terms energy: -145.416590 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -553.999581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.999581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.799581 (E_RNA) where: Base-Base interactions energy: -315.240 where: short stacking energy: -117.819 Base-Backbone interact. energy: -0.390 local terms energy: -133.102571 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -584.455380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.455380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.855380 (E_RNA) where: Base-Base interactions energy: -338.063 where: short stacking energy: -131.971 Base-Backbone interact. energy: -0.139 local terms energy: -143.653426 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: -102.600 (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: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -552.963245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.963245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.763245 (E_RNA) where: Base-Base interactions energy: -326.133 where: short stacking energy: -127.556 Base-Backbone interact. energy: 1.223 local terms energy: -121.853229 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -501.778376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.778376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.178376 (E_RNA) where: Base-Base interactions energy: -292.304 where: short stacking energy: -117.238 Base-Backbone interact. energy: -0.228 local terms energy: -106.645539 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -522.392533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.392533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.592533 (E_RNA) where: Base-Base interactions energy: -282.522 where: short stacking energy: -114.964 Base-Backbone interact. energy: -0.465 local terms energy: -138.605990 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -508.754610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.754610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.554610 (E_RNA) where: Base-Base interactions energy: -274.702 where: short stacking energy: -94.349 Base-Backbone interact. energy: -0.058 local terms energy: -127.795035 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -464.972450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.972450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.772450 (E_RNA) where: Base-Base interactions energy: -262.018 where: short stacking energy: -100.830 Base-Backbone interact. energy: -0.600 local terms energy: -114.153993 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -24.737 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -645.817006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.817006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.617006 (E_RNA) where: Base-Base interactions energy: -372.884 where: short stacking energy: -149.351 Base-Backbone interact. energy: -0.585 local terms energy: -166.147825 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -602.207009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.207009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.807009 (E_RNA) where: Base-Base interactions energy: -342.703 where: short stacking energy: -138.076 Base-Backbone interact. energy: 2.042 local terms energy: -157.145746 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -594.365260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.365260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.365260 (E_RNA) where: Base-Base interactions energy: -345.267 where: short stacking energy: -136.802 Base-Backbone interact. energy: -0.204 local terms energy: -140.894251 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: -108.000 (S_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: 33 Temperature: 1.050000 Total energy: -599.651899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.651899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.451899 (E_RNA) where: Base-Base interactions energy: -356.345 where: short stacking energy: -138.773 Base-Backbone interact. energy: -0.081 local terms energy: -137.025983 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -549.484547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.484547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.284547 (E_RNA) where: Base-Base interactions energy: -315.299 where: short stacking energy: -124.603 Base-Backbone interact. energy: -1.058 local terms energy: -127.039639 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -560.698478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.698478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.298478 (E_RNA) where: Base-Base interactions energy: -330.472 where: short stacking energy: -130.843 Base-Backbone interact. energy: -1.002 local terms energy: -124.824582 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -489.598523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.598523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.798523 (E_RNA) where: Base-Base interactions energy: -276.473 where: short stacking energy: -104.444 Base-Backbone interact. energy: -0.069 local terms energy: -112.256574 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -527.527218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.527218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.327218 (E_RNA) where: Base-Base interactions energy: -302.722 where: short stacking energy: -120.254 Base-Backbone interact. energy: 0.570 local terms energy: -119.175962 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -23.608 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -536.289522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.289522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.089522 (E_RNA) where: Base-Base interactions energy: -313.985 where: short stacking energy: -128.369 Base-Backbone interact. energy: 0.883 local terms energy: -125.987815 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -478.009290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.009290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.809290 (E_RNA) where: Base-Base interactions energy: -278.118 where: short stacking energy: -106.285 Base-Backbone interact. energy: -0.311 local terms energy: -102.380317 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -634.349788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.349788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.149788 (E_RNA) where: Base-Base interactions energy: -367.826 where: short stacking energy: -147.543 Base-Backbone interact. energy: -0.390 local terms energy: -159.934133 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -600.421758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.421758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.221758 (E_RNA) where: Base-Base interactions energy: -337.429 where: short stacking energy: -130.180 Base-Backbone interact. energy: -0.540 local terms energy: -156.252137 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -583.155772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.155772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.155772 (E_RNA) where: Base-Base interactions energy: -322.021 where: short stacking energy: -125.208 Base-Backbone interact. energy: -1.022 local terms energy: -152.112717 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -599.710189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.710189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.710189 (E_RNA) where: Base-Base interactions energy: -347.849 where: short stacking energy: -136.452 Base-Backbone interact. energy: 1.742 local terms energy: -145.603916 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -576.532202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.532202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.332202 (E_RNA) where: Base-Base interactions energy: -335.856 where: short stacking energy: -138.602 Base-Backbone interact. energy: 0.100 local terms energy: -134.576291 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -523.266486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.266486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.666486 (E_RNA) where: Base-Base interactions energy: -286.686 where: short stacking energy: -121.405 Base-Backbone interact. energy: -0.381 local terms energy: -133.977897 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -536.592145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.592145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.592145 (E_RNA) where: Base-Base interactions energy: -311.400 where: short stacking energy: -117.209 Base-Backbone interact. energy: -1.486 local terms energy: -115.706150 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -471.734454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.734454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.534454 (E_RNA) where: Base-Base interactions energy: -256.384 where: short stacking energy: -104.172 Base-Backbone interact. energy: -0.765 local terms energy: -117.385930 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -493.846623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.846623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.046623 (E_RNA) where: Base-Base interactions energy: -280.034 where: short stacking energy: -112.668 Base-Backbone interact. energy: -0.681 local terms energy: -112.331366 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -504.746486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.746486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.946486 (E_RNA) where: Base-Base interactions energy: -270.303 where: short stacking energy: -105.263 Base-Backbone interact. energy: -0.374 local terms energy: -133.269385 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: -100.800 (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: 35 Temperature: 0.900000 Total energy: -631.875534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.875534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.675534 (E_RNA) where: Base-Base interactions energy: -375.305 where: short stacking energy: -146.006 Base-Backbone interact. energy: 0.939 local terms energy: -151.309453 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -588.610716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.610716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.810716 (E_RNA) where: Base-Base interactions energy: -338.456 where: short stacking energy: -136.792 Base-Backbone interact. energy: -0.260 local terms energy: -149.094242 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -592.328338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.328338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.928338 (E_RNA) where: Base-Base interactions energy: -333.778 where: short stacking energy: -135.126 Base-Backbone interact. energy: 0.861 local terms energy: -155.012017 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -617.763492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.763492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.763492 (E_RNA) where: Base-Base interactions energy: -354.252 where: short stacking energy: -146.999 Base-Backbone interact. energy: -1.132 local terms energy: -154.379904 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -569.891499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.891499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.891499 (E_RNA) where: Base-Base interactions energy: -338.402 where: short stacking energy: -129.404 Base-Backbone interact. energy: -0.998 local terms energy: -122.491563 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -534.659092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.659092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.659092 (E_RNA) where: Base-Base interactions energy: -290.699 where: short stacking energy: -120.069 Base-Backbone interact. energy: 0.157 local terms energy: -145.117590 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -540.728445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.728445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.528445 (E_RNA) where: Base-Base interactions energy: -306.845 where: short stacking energy: -125.335 Base-Backbone interact. energy: 0.338 local terms energy: -128.021242 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -503.668871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.668871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.668871 (E_RNA) where: Base-Base interactions energy: -290.304 where: short stacking energy: -112.895 Base-Backbone interact. energy: -0.132 local terms energy: -114.232212 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -27.529 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -464.255646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.255646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.655646 (E_RNA) where: Base-Base interactions energy: -248.972 where: short stacking energy: -82.471 Base-Backbone interact. energy: -0.950 local terms energy: -111.733911 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -498.645053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.645053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.645053 (E_RNA) where: Base-Base interactions energy: -282.217 where: short stacking energy: -113.759 Base-Backbone interact. energy: -0.826 local terms energy: -116.601274 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -629.526691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.526691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.326691 (E_RNA) where: Base-Base interactions energy: -377.273 where: short stacking energy: -143.132 Base-Backbone interact. energy: -0.485 local terms energy: -145.567879 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -590.995195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.995195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.595195 (E_RNA) where: Base-Base interactions energy: -344.414 where: short stacking energy: -129.353 Base-Backbone interact. energy: -0.816 local terms energy: -141.365088 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -626.599487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.599487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.599487 (E_RNA) where: Base-Base interactions energy: -366.176 where: short stacking energy: -155.946 Base-Backbone interact. energy: -0.003 local terms energy: -152.420540 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: -108.000 (S_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: 36 Temperature: 1.050000 Total energy: -586.039462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.039462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.639462 (E_RNA) where: Base-Base interactions energy: -342.421 where: short stacking energy: -131.317 Base-Backbone interact. energy: 0.546 local terms energy: -139.765001 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: -104.400 (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: 36 Temperature: 1.100000 Total energy: -547.507097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.507097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.307097 (E_RNA) where: Base-Base interactions energy: -314.809 where: short stacking energy: -114.379 Base-Backbone interact. energy: -0.311 local terms energy: -126.187116 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -549.699637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.699637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.699637 (E_RNA) where: Base-Base interactions energy: -304.026 where: short stacking energy: -115.735 Base-Backbone interact. energy: -1.711 local terms energy: -135.962901 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -539.851615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.851615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.451615 (E_RNA) where: Base-Base interactions energy: -324.605 where: short stacking energy: -115.822 Base-Backbone interact. energy: -0.397 local terms energy: -110.449504 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -515.955895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.955895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.555895 (E_RNA) where: Base-Base interactions energy: -302.898 where: short stacking energy: -113.503 Base-Backbone interact. energy: -0.479 local terms energy: -108.178068 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: -104.400 (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: 36 Temperature: 1.300000 Total energy: -502.869627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.869627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.869627 (E_RNA) where: Base-Base interactions energy: -295.912 where: short stacking energy: -114.487 Base-Backbone interact. energy: -1.039 local terms energy: -106.918251 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -456.881967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.881967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.281967 (E_RNA) where: Base-Base interactions energy: -254.493 where: short stacking energy: -98.539 Base-Backbone interact. energy: 0.128 local terms energy: -108.917605 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -637.678690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.678690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.678690 (E_RNA) where: Base-Base interactions energy: -379.211 where: short stacking energy: -150.297 Base-Backbone interact. energy: 1.299 local terms energy: -151.766951 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -632.038136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.038136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.038136 (E_RNA) where: Base-Base interactions energy: -371.707 where: short stacking energy: -157.393 Base-Backbone interact. energy: -0.575 local terms energy: -151.756425 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -568.042850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.042850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.242850 (E_RNA) where: Base-Base interactions energy: -326.487 where: short stacking energy: -133.166 Base-Backbone interact. energy: -0.606 local terms energy: -140.149481 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: -100.800 (S_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: 37 Temperature: 1.050000 Total energy: -583.110138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.110138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.710138 (E_RNA) where: Base-Base interactions energy: -331.767 where: short stacking energy: -131.132 Base-Backbone interact. energy: -0.741 local terms energy: -146.202363 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: -104.400 (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: 37 Temperature: 1.100000 Total energy: -544.961513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.961513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.361513 (E_RNA) where: Base-Base interactions energy: -299.282 where: short stacking energy: -117.881 Base-Backbone interact. energy: -0.501 local terms energy: -143.394611 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -566.896300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.896300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.496300 (E_RNA) where: Base-Base interactions energy: -336.744 where: short stacking energy: -134.526 Base-Backbone interact. energy: -0.793 local terms energy: -124.959413 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -551.504161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.504161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.704161 (E_RNA) where: Base-Base interactions energy: -321.628 where: short stacking energy: -131.669 Base-Backbone interact. energy: -0.797 local terms energy: -128.279929 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -503.375189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.375189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.375189 (E_RNA) where: Base-Base interactions energy: -276.212 where: short stacking energy: -105.229 Base-Backbone interact. energy: -1.003 local terms energy: -127.160374 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -507.914946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.914946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.514946 (E_RNA) where: Base-Base interactions energy: -289.607 where: short stacking energy: -97.596 Base-Backbone interact. energy: -1.214 local terms energy: -112.694197 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -461.893452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.893452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.093452 (E_RNA) where: Base-Base interactions energy: -259.559 where: short stacking energy: -95.207 Base-Backbone interact. energy: -0.388 local terms energy: -101.146649 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: -100.800 (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: 38 Temperature: 0.900000 Total energy: -623.144724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.144724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.144724 (E_RNA) where: Base-Base interactions energy: -359.127 where: short stacking energy: -146.786 Base-Backbone interact. energy: 0.059 local terms energy: -156.076856 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -640.236604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.236604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.036604 (E_RNA) where: Base-Base interactions energy: -371.343 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.001 local terms energy: -162.692142 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -586.268282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.268282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.068282 (E_RNA) where: Base-Base interactions energy: -340.255 where: short stacking energy: -141.503 Base-Backbone interact. energy: 0.389 local terms energy: -140.202811 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: -106.200 (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: 38 Temperature: 1.050000 Total energy: -557.707227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.707227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.107227 (E_RNA) where: Base-Base interactions energy: -311.669 where: short stacking energy: -117.709 Base-Backbone interact. energy: -0.372 local terms energy: -143.065764 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: -102.600 (S_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: 38 Temperature: 1.100000 Total energy: -586.381436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.381436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.181436 (E_RNA) where: Base-Base interactions energy: -344.349 where: short stacking energy: -128.558 Base-Backbone interact. energy: -0.453 local terms energy: -135.378811 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -540.820224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.820224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.220224 (E_RNA) where: Base-Base interactions energy: -299.383 where: short stacking energy: -112.995 Base-Backbone interact. energy: -1.273 local terms energy: -137.564448 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -517.260673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.260673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.260673 (E_RNA) where: Base-Base interactions energy: -301.500 where: short stacking energy: -113.581 Base-Backbone interact. energy: -1.049 local terms energy: -115.711777 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -541.723607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.723607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.523607 (E_RNA) where: Base-Base interactions energy: -315.119 where: short stacking energy: -121.861 Base-Backbone interact. energy: 4.252 local terms energy: -124.657482 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -495.691897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.691897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.891897 (E_RNA) where: Base-Base interactions energy: -289.961 where: short stacking energy: -102.248 Base-Backbone interact. energy: 4.097 local terms energy: -109.028130 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: -100.800 (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: 38 Temperature: 1.350000 Total energy: -439.786498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.786498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.386498 (E_RNA) where: Base-Base interactions energy: -245.990 where: short stacking energy: -89.333 Base-Backbone interact. energy: -1.225 local terms energy: -97.880816 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -629.231947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.231947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.231947 (E_RNA) where: Base-Base interactions energy: -370.692 where: short stacking energy: -148.685 Base-Backbone interact. energy: -0.276 local terms energy: -150.264066 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -648.533567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.533567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.333567 (E_RNA) where: Base-Base interactions energy: -382.963 where: short stacking energy: -170.801 Base-Backbone interact. energy: -0.150 local terms energy: -159.221407 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -598.673864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.673864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.673864 (E_RNA) where: Base-Base interactions energy: -341.028 where: short stacking energy: -146.088 Base-Backbone interact. energy: -0.450 local terms energy: -149.196066 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -597.768293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.768293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.768293 (E_RNA) where: Base-Base interactions energy: -353.273 where: short stacking energy: -132.708 Base-Backbone interact. energy: -1.069 local terms energy: -135.426461 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -552.608476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.608476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.408476 (E_RNA) where: Base-Base interactions energy: -324.651 where: short stacking energy: -121.364 Base-Backbone interact. energy: -0.163 local terms energy: -130.594147 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -29.898 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -546.018661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.018661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.418661 (E_RNA) where: Base-Base interactions energy: -312.690 where: short stacking energy: -124.468 Base-Backbone interact. energy: -0.435 local terms energy: -130.294079 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: -102.600 (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: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -545.973650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.973650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.173650 (E_RNA) where: Base-Base interactions energy: -305.236 where: short stacking energy: -114.418 Base-Backbone interact. energy: -0.147 local terms energy: -139.789750 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -532.448492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.448492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.248492 (E_RNA) where: Base-Base interactions energy: -302.041 where: short stacking energy: -107.177 Base-Backbone interact. energy: 1.029 local terms energy: -125.236982 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -479.419035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.419035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.819035 (E_RNA) where: Base-Base interactions energy: -258.362 where: short stacking energy: -104.123 Base-Backbone interact. energy: -1.794 local terms energy: -125.662558 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -445.481535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.481535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.881535 (E_RNA) where: Base-Base interactions energy: -259.861 where: short stacking energy: -109.497 Base-Backbone interact. energy: 1.546 local terms energy: -94.426899 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -654.859130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.859130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.859130 (E_RNA) where: Base-Base interactions energy: -386.524 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.003 local terms energy: -160.331764 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: -108.000 (S_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: 40 Temperature: 0.950000 Total energy: -629.309716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.309716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.109716 (E_RNA) where: Base-Base interactions energy: -369.875 where: short stacking energy: -146.666 Base-Backbone interact. energy: -0.092 local terms energy: -153.699169 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -617.133769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.133769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.133769 (E_RNA) where: Base-Base interactions energy: -363.974 where: short stacking energy: -140.875 Base-Backbone interact. energy: 0.514 local terms energy: -146.113849 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -576.592651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.592651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.592651 (E_RNA) where: Base-Base interactions energy: -326.694 where: short stacking energy: -132.353 Base-Backbone interact. energy: -0.183 local terms energy: -141.715232 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -546.485612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.485612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.285612 (E_RNA) where: Base-Base interactions energy: -309.038 where: short stacking energy: -121.350 Base-Backbone interact. energy: -0.563 local terms energy: -130.684806 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -544.780802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.780802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.780802 (E_RNA) where: Base-Base interactions energy: -313.383 where: short stacking energy: -116.143 Base-Backbone interact. energy: -0.217 local terms energy: -123.181163 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -30.918 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -518.516563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.516563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.716563 (E_RNA) where: Base-Base interactions energy: -298.669 where: short stacking energy: -123.324 Base-Backbone interact. energy: 2.463 local terms energy: -121.510055 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -529.212394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.212394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.212394 (E_RNA) where: Base-Base interactions energy: -305.176 where: short stacking energy: -112.878 Base-Backbone interact. energy: -0.266 local terms energy: -125.609076 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -437.700817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.700817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.900817 (E_RNA) where: Base-Base interactions energy: -232.444 where: short stacking energy: -90.686 Base-Backbone interact. energy: 0.134 local terms energy: -113.590788 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -17.436 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -472.874795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.874795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.474795 (E_RNA) where: Base-Base interactions energy: -271.268 where: short stacking energy: -106.074 Base-Backbone interact. energy: -0.985 local terms energy: -105.221895 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -657.998520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.998520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.998520 (E_RNA) where: Base-Base interactions energy: -387.842 where: short stacking energy: -155.463 Base-Backbone interact. energy: -0.284 local terms energy: -161.872875 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: -108.000 (S_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: 41 Temperature: 0.950000 Total energy: -625.386987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.386987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.386987 (E_RNA) where: Base-Base interactions energy: -363.527 where: short stacking energy: -139.957 Base-Backbone interact. energy: -0.190 local terms energy: -153.670369 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -626.105777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.105777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.105777 (E_RNA) where: Base-Base interactions energy: -365.022 where: short stacking energy: -148.635 Base-Backbone interact. energy: -0.423 local terms energy: -152.660672 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -589.183847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.183847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.183847 (E_RNA) where: Base-Base interactions energy: -341.076 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.811 local terms energy: -139.296829 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -546.893162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.893162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.493162 (E_RNA) where: Base-Base interactions energy: -305.269 where: short stacking energy: -102.443 Base-Backbone interact. energy: -0.288 local terms energy: -136.936035 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -567.064304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.064304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.064304 (E_RNA) where: Base-Base interactions energy: -326.948 where: short stacking energy: -136.688 Base-Backbone interact. energy: -0.130 local terms energy: -140.986147 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -529.483880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.483880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.083880 (E_RNA) where: Base-Base interactions energy: -301.747 where: short stacking energy: -109.598 Base-Backbone interact. energy: 3.088 local terms energy: -126.424998 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -26.421 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -539.838736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.838736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.838736 (E_RNA) where: Base-Base interactions energy: -307.338 where: short stacking energy: -120.823 Base-Backbone interact. energy: -1.317 local terms energy: -132.183930 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -451.190372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.190372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.790372 (E_RNA) where: Base-Base interactions energy: -255.406 where: short stacking energy: -91.717 Base-Backbone interact. energy: 4.327 local terms energy: -104.710939 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -13.012 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -475.091414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.091414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.091414 (E_RNA) where: Base-Base interactions energy: -279.522 where: short stacking energy: -111.984 Base-Backbone interact. energy: 2.238 local terms energy: -98.806916 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -626.397163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.397163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.397163 (E_RNA) where: Base-Base interactions energy: -370.626 where: short stacking energy: -136.810 Base-Backbone interact. energy: -1.313 local terms energy: -146.458163 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -652.333888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.333888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.333888 (E_RNA) where: Base-Base interactions energy: -376.327 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.005 local terms energy: -168.002088 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -636.789722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.789722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.589722 (E_RNA) where: Base-Base interactions energy: -371.043 where: short stacking energy: -139.788 Base-Backbone interact. energy: -0.035 local terms energy: -159.511189 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -600.024722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.024722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.024722 (E_RNA) where: Base-Base interactions energy: -346.470 where: short stacking energy: -137.755 Base-Backbone interact. energy: -0.147 local terms energy: -145.407022 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -591.175391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.175391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.175391 (E_RNA) where: Base-Base interactions energy: -350.481 where: short stacking energy: -140.687 Base-Backbone interact. energy: -0.208 local terms energy: -132.486575 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -534.893876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.893876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.293876 (E_RNA) where: Base-Base interactions energy: -318.311 where: short stacking energy: -109.755 Base-Backbone interact. energy: -0.810 local terms energy: -113.172774 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: -102.600 (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: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -524.478748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.478748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.678748 (E_RNA) where: Base-Base interactions energy: -291.357 where: short stacking energy: -114.448 Base-Backbone interact. energy: -1.558 local terms energy: -130.764010 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -531.697304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.697304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.097304 (E_RNA) where: Base-Base interactions energy: -304.737 where: short stacking energy: -125.007 Base-Backbone interact. energy: -0.613 local terms energy: -123.747341 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -471.596592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.596592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.796592 (E_RNA) where: Base-Base interactions energy: -256.520 where: short stacking energy: -94.376 Base-Backbone interact. energy: -0.537 local terms energy: -122.739756 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: -91.800 (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: 42 Temperature: 1.350000 Total energy: -450.821018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.821018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.221018 (E_RNA) where: Base-Base interactions energy: -249.127 where: short stacking energy: -92.072 Base-Backbone interact. energy: -0.165 local terms energy: -98.929268 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -627.902739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.902739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.902739 (E_RNA) where: Base-Base interactions energy: -374.855 where: short stacking energy: -149.275 Base-Backbone interact. energy: 0.399 local terms energy: -146.685912 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -640.203581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.203581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.203581 (E_RNA) where: Base-Base interactions energy: -378.812 where: short stacking energy: -154.371 Base-Backbone interact. energy: 0.168 local terms energy: -153.559045 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -638.175243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.175243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.975243 (E_RNA) where: Base-Base interactions energy: -375.048 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.436 local terms energy: -157.519107 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -578.159975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.159975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.559975 (E_RNA) where: Base-Base interactions energy: -352.898 where: short stacking energy: -128.625 Base-Backbone interact. energy: -0.935 local terms energy: -121.726971 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: -102.600 (S_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: 43 Temperature: 1.100000 Total energy: -594.738996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.738996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.738996 (E_RNA) where: Base-Base interactions energy: -340.355 where: short stacking energy: -131.298 Base-Backbone interact. energy: -0.092 local terms energy: -146.291901 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -538.369751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.369751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.569751 (E_RNA) where: Base-Base interactions energy: -312.117 where: short stacking energy: -118.196 Base-Backbone interact. energy: -1.008 local terms energy: -124.445579 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: -100.800 (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: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -542.500953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.500953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.500953 (E_RNA) where: Base-Base interactions energy: -318.720 where: short stacking energy: -121.302 Base-Backbone interact. energy: -1.139 local terms energy: -123.642092 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -503.416402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.416402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.616402 (E_RNA) where: Base-Base interactions energy: -279.776 where: short stacking energy: -118.234 Base-Backbone interact. energy: -0.706 local terms energy: -131.134619 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -521.815897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.815897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.415897 (E_RNA) where: Base-Base interactions energy: -308.710 where: short stacking energy: -119.483 Base-Backbone interact. energy: 2.011 local terms energy: -110.717377 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -408.653113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.653113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.453113 (E_RNA) where: Base-Base interactions energy: -225.786 where: short stacking energy: -82.585 Base-Backbone interact. energy: 2.052 local terms energy: -96.719812 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -13.785 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -662.351747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.351747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.351747 (E_RNA) where: Base-Base interactions energy: -389.861 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.004 local terms energy: -164.486930 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: -108.000 (S_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: 44 Temperature: 0.950000 Total energy: -629.881221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.881221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.881221 (E_RNA) where: Base-Base interactions energy: -370.421 where: short stacking energy: -136.852 Base-Backbone interact. energy: -0.500 local terms energy: -150.960680 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -634.752817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.752817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.552817 (E_RNA) where: Base-Base interactions energy: -376.826 where: short stacking energy: -159.147 Base-Backbone interact. energy: -0.042 local terms energy: -151.684548 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -572.841423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.841423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.841423 (E_RNA) where: Base-Base interactions energy: -331.641 where: short stacking energy: -128.183 Base-Backbone interact. energy: 0.040 local terms energy: -133.240545 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -582.182383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.182383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.982383 (E_RNA) where: Base-Base interactions energy: -340.205 where: short stacking energy: -141.235 Base-Backbone interact. energy: -0.101 local terms energy: -135.676067 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -549.137920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.137920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.137920 (E_RNA) where: Base-Base interactions energy: -316.361 where: short stacking energy: -123.043 Base-Backbone interact. energy: -0.441 local terms energy: -133.335407 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -537.526904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.526904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.526904 (E_RNA) where: Base-Base interactions energy: -319.200 where: short stacking energy: -118.120 Base-Backbone interact. energy: -0.482 local terms energy: -118.844279 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -473.810012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.810012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.210012 (E_RNA) where: Base-Base interactions energy: -267.822 where: short stacking energy: -112.502 Base-Backbone interact. energy: -0.596 local terms energy: -111.792480 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -525.710372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.710372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.310372 (E_RNA) where: Base-Base interactions energy: -309.016 where: short stacking energy: -109.945 Base-Backbone interact. energy: -0.021 local terms energy: -112.273410 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -429.359837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.359837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.559837 (E_RNA) where: Base-Base interactions energy: -247.077 where: short stacking energy: -86.693 Base-Backbone interact. energy: 7.269 local terms energy: -97.751619 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: -91.800 (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: 45 Temperature: 0.900000 Total energy: -652.279033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.279033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.279033 (E_RNA) where: Base-Base interactions energy: -376.391 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.002 local terms energy: -167.885976 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -641.740650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.740650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.540650 (E_RNA) where: Base-Base interactions energy: -383.219 where: short stacking energy: -154.228 Base-Backbone interact. energy: -0.391 local terms energy: -151.930582 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -607.793929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.793929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.793929 (E_RNA) where: Base-Base interactions energy: -371.934 where: short stacking energy: -147.740 Base-Backbone interact. energy: 2.026 local terms energy: -129.886169 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: -108.000 (S_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: 45 Temperature: 1.050000 Total energy: -609.283792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.283792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.083792 (E_RNA) where: Base-Base interactions energy: -359.753 where: short stacking energy: -144.636 Base-Backbone interact. energy: -0.328 local terms energy: -143.003172 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -571.060786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.060786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.060786 (E_RNA) where: Base-Base interactions energy: -318.358 where: short stacking energy: -129.072 Base-Backbone interact. energy: -0.234 local terms energy: -144.469341 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -539.048132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.048132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.048132 (E_RNA) where: Base-Base interactions energy: -296.152 where: short stacking energy: -117.780 Base-Backbone interact. energy: -0.374 local terms energy: -143.522552 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -520.240420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.240420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.840420 (E_RNA) where: Base-Base interactions energy: -293.851 where: short stacking energy: -112.059 Base-Backbone interact. energy: -1.045 local terms energy: -120.944879 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -519.861424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.861424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.061424 (E_RNA) where: Base-Base interactions energy: -308.784 where: short stacking energy: -124.781 Base-Backbone interact. energy: -2.205 local terms energy: -108.072499 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -496.094615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.094615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.894615 (E_RNA) where: Base-Base interactions energy: -281.202 where: short stacking energy: -104.981 Base-Backbone interact. energy: -0.475 local terms energy: -117.217880 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -445.758584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.758584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.158584 (E_RNA) where: Base-Base interactions energy: -250.319 where: short stacking energy: -92.808 Base-Backbone interact. energy: -0.006 local terms energy: -101.833638 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -21.139 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -644.396720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.396720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.396720 (E_RNA) where: Base-Base interactions energy: -387.785 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.505 local terms energy: -148.106817 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: -108.000 (S_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: 46 Temperature: 0.950000 Total energy: -640.999612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.999612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.999612 (E_RNA) where: Base-Base interactions energy: -374.790 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.624 local terms energy: -157.585423 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -619.288226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.288226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.088226 (E_RNA) where: Base-Base interactions energy: -360.559 where: short stacking energy: -143.712 Base-Backbone interact. energy: -0.300 local terms energy: -152.228614 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -616.336423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.336423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.136423 (E_RNA) where: Base-Base interactions energy: -349.528 where: short stacking energy: -144.878 Base-Backbone interact. energy: -0.503 local terms energy: -160.105438 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -568.447755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.447755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.047755 (E_RNA) where: Base-Base interactions energy: -323.338 where: short stacking energy: -121.447 Base-Backbone interact. energy: 0.073 local terms energy: -140.782987 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -550.478129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.478129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.478129 (E_RNA) where: Base-Base interactions energy: -310.701 where: short stacking energy: -122.714 Base-Backbone interact. energy: -0.825 local terms energy: -130.952336 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -530.405151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.405151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.005151 (E_RNA) where: Base-Base interactions energy: -316.100 where: short stacking energy: -126.485 Base-Backbone interact. energy: -0.208 local terms energy: -118.697080 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -518.352301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.352301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.152301 (E_RNA) where: Base-Base interactions energy: -299.385 where: short stacking energy: -115.849 Base-Backbone interact. energy: 1.192 local terms energy: -122.959923 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -514.934168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.934168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.934168 (E_RNA) where: Base-Base interactions energy: -287.964 where: short stacking energy: -103.671 Base-Backbone interact. energy: -0.762 local terms energy: -127.207563 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -421.434112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.434112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.434112 (E_RNA) where: Base-Base interactions energy: -230.730 where: short stacking energy: -81.038 Base-Backbone interact. energy: -1.004 local terms energy: -108.699407 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -649.713660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.713660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.713660 (E_RNA) where: Base-Base interactions energy: -382.967 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.338 local terms energy: -158.408275 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: -108.000 (S_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: 47 Temperature: 0.950000 Total energy: -641.402554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.402554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.402554 (E_RNA) where: Base-Base interactions energy: -372.239 where: short stacking energy: -146.248 Base-Backbone interact. energy: -0.716 local terms energy: -160.448203 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -604.084316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.084316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.084316 (E_RNA) where: Base-Base interactions energy: -346.163 where: short stacking energy: -143.779 Base-Backbone interact. energy: -0.413 local terms energy: -149.509207 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: -108.000 (S_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: 47 Temperature: 1.050000 Total energy: -629.578282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.578282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.378282 (E_RNA) where: Base-Base interactions energy: -365.878 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.023 local terms energy: -157.476932 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -569.871516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.871516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.871516 (E_RNA) where: Base-Base interactions energy: -320.897 where: short stacking energy: -126.380 Base-Backbone interact. energy: -0.082 local terms energy: -140.892319 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -552.467086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.467086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.267086 (E_RNA) where: Base-Base interactions energy: -319.444 where: short stacking energy: -122.756 Base-Backbone interact. energy: -0.185 local terms energy: -135.637448 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -541.366775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.366775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.766775 (E_RNA) where: Base-Base interactions energy: -300.320 where: short stacking energy: -114.260 Base-Backbone interact. energy: -0.368 local terms energy: -138.079103 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -518.083985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.083985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.483985 (E_RNA) where: Base-Base interactions energy: -289.210 where: short stacking energy: -114.979 Base-Backbone interact. energy: 2.193 local terms energy: -128.640295 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -514.882405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.882405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.282405 (E_RNA) where: Base-Base interactions energy: -296.547 where: short stacking energy: -111.411 Base-Backbone interact. energy: 0.621 local terms energy: -116.356547 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -452.658097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.658097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.858097 (E_RNA) where: Base-Base interactions energy: -248.547 where: short stacking energy: -89.532 Base-Backbone interact. energy: 2.917 local terms energy: -115.228520 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: -91.800 (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: 48 Temperature: 0.900000 Total energy: -649.745189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.745189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.745189 (E_RNA) where: Base-Base interactions energy: -376.296 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.001 local terms energy: -165.448179 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -635.328324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.328324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.328324 (E_RNA) where: Base-Base interactions energy: -381.357 where: short stacking energy: -152.671 Base-Backbone interact. energy: -0.062 local terms energy: -145.909513 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -627.141310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.141310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.141310 (E_RNA) where: Base-Base interactions energy: -373.316 where: short stacking energy: -144.103 Base-Backbone interact. energy: -0.267 local terms energy: -145.558248 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -600.668072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.668072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.668072 (E_RNA) where: Base-Base interactions energy: -347.466 where: short stacking energy: -147.980 Base-Backbone interact. energy: -0.016 local terms energy: -145.185826 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -580.062338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.062338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.862338 (E_RNA) where: Base-Base interactions energy: -334.900 where: short stacking energy: -138.296 Base-Backbone interact. energy: 0.027 local terms energy: -147.989263 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -565.867250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.867250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.067250 (E_RNA) where: Base-Base interactions energy: -337.737 where: short stacking energy: -142.093 Base-Backbone interact. energy: -0.474 local terms energy: -126.856736 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -522.844967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.844967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.244967 (E_RNA) where: Base-Base interactions energy: -288.062 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.888 local terms energy: -131.294381 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -518.586648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.586648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.186648 (E_RNA) where: Base-Base interactions energy: -285.535 where: short stacking energy: -105.677 Base-Backbone interact. energy: -0.391 local terms energy: -128.260398 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -495.901557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.901557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.501557 (E_RNA) where: Base-Base interactions energy: -281.761 where: short stacking energy: -112.970 Base-Backbone interact. energy: 0.851 local terms energy: -119.592069 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: -95.400 (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: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -493.265271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.265271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.465271 (E_RNA) where: Base-Base interactions energy: -282.270 where: short stacking energy: -104.059 Base-Backbone interact. energy: -0.935 local terms energy: -109.259998 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: -100.800 (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: 49 Temperature: 0.900000 Total energy: -647.272503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.272503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.272503 (E_RNA) where: Base-Base interactions energy: -375.469 where: short stacking energy: -148.572 Base-Backbone interact. energy: -0.003 local terms energy: -163.800315 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: -108.000 (S_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: 49 Temperature: 0.950000 Total energy: -643.605875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.605875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.405875 (E_RNA) where: Base-Base interactions energy: -376.053 where: short stacking energy: -148.242 Base-Backbone interact. energy: -0.007 local terms energy: -162.094489 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -628.799920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.799920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.599920 (E_RNA) where: Base-Base interactions energy: -370.753 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.226 local terms energy: -151.620875 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -619.904016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.904016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.904016 (E_RNA) where: Base-Base interactions energy: -364.538 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.324 local terms energy: -147.041911 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -575.864773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.864773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.664773 (E_RNA) where: Base-Base interactions energy: -330.836 where: short stacking energy: -137.280 Base-Backbone interact. energy: -0.436 local terms energy: -138.392976 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -563.618490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.618490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.218490 (E_RNA) where: Base-Base interactions energy: -321.499 where: short stacking energy: -136.549 Base-Backbone interact. energy: 0.226 local terms energy: -137.945763 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -522.629948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.629948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.629948 (E_RNA) where: Base-Base interactions energy: -296.432 where: short stacking energy: -115.380 Base-Backbone interact. energy: -0.425 local terms energy: -126.773256 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -501.260450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.260450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.260450 (E_RNA) where: Base-Base interactions energy: -277.707 where: short stacking energy: -107.116 Base-Backbone interact. energy: -0.303 local terms energy: -124.250045 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -508.928622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.928622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.528622 (E_RNA) where: Base-Base interactions energy: -292.543 where: short stacking energy: -107.798 Base-Backbone interact. energy: 1.732 local terms energy: -113.717909 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -507.312464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.312464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.112464 (E_RNA) where: Base-Base interactions energy: -297.785 where: short stacking energy: -118.779 Base-Backbone interact. energy: -1.315 local terms energy: -111.012739 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -33.000 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -643.332817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.332817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.332817 (E_RNA) where: Base-Base interactions energy: -373.857 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.002 local terms energy: -161.473203 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: -108.000 (S_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: 50 Temperature: 0.950000 Total energy: -643.866751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.866751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.866751 (E_RNA) where: Base-Base interactions energy: -382.199 where: short stacking energy: -155.564 Base-Backbone interact. energy: -0.280 local terms energy: -153.388117 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -605.689643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.689643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.689643 (E_RNA) where: Base-Base interactions energy: -348.936 where: short stacking energy: -140.482 Base-Backbone interact. energy: -1.430 local terms energy: -147.324309 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: -108.000 (S_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: 50 Temperature: 1.050000 Total energy: -633.535370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.535370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.535370 (E_RNA) where: Base-Base interactions energy: -372.291 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.013 local terms energy: -153.307992 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -594.427083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.427083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.227083 (E_RNA) where: Base-Base interactions energy: -340.407 where: short stacking energy: -141.699 Base-Backbone interact. energy: -0.045 local terms energy: -147.774731 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -567.865181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.865181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.065181 (E_RNA) where: Base-Base interactions energy: -329.708 where: short stacking energy: -132.711 Base-Backbone interact. energy: 0.307 local terms energy: -137.664254 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: -100.800 (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: 50 Temperature: 1.200000 Total energy: -512.693718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.693718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.693718 (E_RNA) where: Base-Base interactions energy: -296.219 where: short stacking energy: -111.899 Base-Backbone interact. energy: 1.522 local terms energy: -118.996990 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -483.313263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.313263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.713263 (E_RNA) where: Base-Base interactions energy: -261.270 where: short stacking energy: -100.313 Base-Backbone interact. energy: -1.002 local terms energy: -118.440688 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -506.182811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.182811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.182811 (E_RNA) where: Base-Base interactions energy: -278.092 where: short stacking energy: -107.176 Base-Backbone interact. energy: -0.332 local terms energy: -128.946829 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -511.371626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.371626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.971626 (E_RNA) where: Base-Base interactions energy: -298.974 where: short stacking energy: -107.443 Base-Backbone interact. energy: -1.295 local terms energy: -106.702214 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -652.036084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.036084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.036084 (E_RNA) where: Base-Base interactions energy: -376.680 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.065 local terms energy: -167.917271 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -620.590934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.590934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.390934 (E_RNA) where: Base-Base interactions energy: -362.656 where: short stacking energy: -147.245 Base-Backbone interact. energy: -0.968 local terms energy: -150.766763 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: -106.200 (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: 51 Temperature: 1.000000 Total energy: -637.854427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.854427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.854427 (E_RNA) where: Base-Base interactions energy: -377.190 where: short stacking energy: -155.648 Base-Backbone interact. energy: -0.044 local terms energy: -152.619618 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: -108.000 (S_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: 51 Temperature: 1.050000 Total energy: -615.177400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.177400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.977400 (E_RNA) where: Base-Base interactions energy: -358.479 where: short stacking energy: -145.409 Base-Backbone interact. energy: -0.268 local terms energy: -150.230925 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -599.744978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.744978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.544978 (E_RNA) where: Base-Base interactions energy: -351.246 where: short stacking energy: -148.146 Base-Backbone interact. energy: -0.272 local terms energy: -142.027259 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -572.056045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.056045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.456045 (E_RNA) where: Base-Base interactions energy: -329.585 where: short stacking energy: -132.391 Base-Backbone interact. energy: -0.615 local terms energy: -139.256745 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: -102.600 (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: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -493.972004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.972004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.772004 (E_RNA) where: Base-Base interactions energy: -284.753 where: short stacking energy: -102.241 Base-Backbone interact. energy: 0.177 local terms energy: -112.195387 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -511.460367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.460367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.260367 (E_RNA) where: Base-Base interactions energy: -279.117 where: short stacking energy: -97.598 Base-Backbone interact. energy: -0.428 local terms energy: -125.714919 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -503.323324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.323324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.723324 (E_RNA) where: Base-Base interactions energy: -279.249 where: short stacking energy: -110.223 Base-Backbone interact. energy: -0.096 local terms energy: -130.378589 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -507.913322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.913322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.513322 (E_RNA) where: Base-Base interactions energy: -287.682 where: short stacking energy: -110.530 Base-Backbone interact. energy: -0.822 local terms energy: -115.008873 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -24.535 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -653.076983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.076983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.076983 (E_RNA) where: Base-Base interactions energy: -390.112 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.386 local terms energy: -156.058892 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -629.720863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.720863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.720863 (E_RNA) where: Base-Base interactions energy: -372.823 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.672 local terms energy: -148.225190 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -623.895858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.895858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.895858 (E_RNA) where: Base-Base interactions energy: -359.447 where: short stacking energy: -155.853 Base-Backbone interact. energy: -0.006 local terms energy: -156.442656 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: -108.000 (S_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: 52 Temperature: 1.050000 Total energy: -628.604630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.604630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.404630 (E_RNA) where: Base-Base interactions energy: -361.099 where: short stacking energy: -147.290 Base-Backbone interact. energy: -0.094 local terms energy: -161.212533 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -595.994749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.994749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.994749 (E_RNA) where: Base-Base interactions energy: -345.003 where: short stacking energy: -133.941 Base-Backbone interact. energy: -0.060 local terms energy: -142.931367 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -564.577065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.577065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.977065 (E_RNA) where: Base-Base interactions energy: -318.723 where: short stacking energy: -131.839 Base-Backbone interact. energy: 2.913 local terms energy: -146.166724 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: -102.600 (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: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -515.120679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.120679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.320679 (E_RNA) where: Base-Base interactions energy: -277.159 where: short stacking energy: -113.725 Base-Backbone interact. energy: -0.504 local terms energy: -136.657405 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -495.925176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.925176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.125176 (E_RNA) where: Base-Base interactions energy: -277.537 where: short stacking energy: -102.123 Base-Backbone interact. energy: 1.966 local terms energy: -119.554013 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -22.200 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -520.410096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.410096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.610096 (E_RNA) where: Base-Base interactions energy: -311.262 where: short stacking energy: -124.078 Base-Backbone interact. energy: -0.181 local terms energy: -108.167133 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -482.012360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.012360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.812360 (E_RNA) where: Base-Base interactions energy: -269.948 where: short stacking energy: -111.172 Base-Backbone interact. energy: -0.676 local terms energy: -123.188337 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -660.156883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.156883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.756883 (E_RNA) where: Base-Base interactions energy: -387.652 where: short stacking energy: -161.109 Base-Backbone interact. energy: -1.159 local terms energy: -167.380838 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -641.364045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.364045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.164045 (E_RNA) where: Base-Base interactions energy: -376.232 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.315 local terms energy: -158.617140 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -614.739558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.739558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.539558 (E_RNA) where: Base-Base interactions energy: -359.787 where: short stacking energy: -141.243 Base-Backbone interact. energy: -0.214 local terms energy: -148.539108 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -602.830625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.830625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.630625 (E_RNA) where: Base-Base interactions energy: -349.383 where: short stacking energy: -135.299 Base-Backbone interact. energy: -0.306 local terms energy: -146.941497 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -627.612711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.612711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.612711 (E_RNA) where: Base-Base interactions energy: -368.395 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.080 local terms energy: -151.386208 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -572.125818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.125818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.125818 (E_RNA) where: Base-Base interactions energy: -336.169 where: short stacking energy: -130.632 Base-Backbone interact. energy: -0.548 local terms energy: -136.407916 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -517.612499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.612499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.812499 (E_RNA) where: Base-Base interactions energy: -296.731 where: short stacking energy: -117.272 Base-Backbone interact. energy: 1.193 local terms energy: -121.274790 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -533.653546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.653546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.653546 (E_RNA) where: Base-Base interactions energy: -304.679 where: short stacking energy: -116.795 Base-Backbone interact. energy: -0.148 local terms energy: -130.129207 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -476.189106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.189106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.189106 (E_RNA) where: Base-Base interactions energy: -269.457 where: short stacking energy: -100.202 Base-Backbone interact. energy: -0.862 local terms energy: -106.870030 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -478.717098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.717098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.117098 (E_RNA) where: Base-Base interactions energy: -258.677 where: short stacking energy: -100.227 Base-Backbone interact. energy: -0.875 local terms energy: -125.565837 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -653.057949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.057949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.657949 (E_RNA) where: Base-Base interactions energy: -382.674 where: short stacking energy: -161.728 Base-Backbone interact. energy: 0.748 local terms energy: -167.418996 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -639.305047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.305047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.305047 (E_RNA) where: Base-Base interactions energy: -381.187 where: short stacking energy: -150.639 Base-Backbone interact. energy: -0.041 local terms energy: -150.077293 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -618.944251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.944251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.944251 (E_RNA) where: Base-Base interactions energy: -360.003 where: short stacking energy: -143.726 Base-Backbone interact. energy: -0.111 local terms energy: -150.830253 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: -108.000 (S_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: 54 Temperature: 1.050000 Total energy: -608.298061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.298061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.098061 (E_RNA) where: Base-Base interactions energy: -345.799 where: short stacking energy: -139.648 Base-Backbone interact. energy: -0.575 local terms energy: -155.723971 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -621.818836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.818836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.618836 (E_RNA) where: Base-Base interactions energy: -368.911 where: short stacking energy: -147.332 Base-Backbone interact. energy: -0.287 local terms energy: -146.420830 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -557.592595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.592595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.792595 (E_RNA) where: Base-Base interactions energy: -331.033 where: short stacking energy: -132.086 Base-Backbone interact. energy: -0.755 local terms energy: -125.004493 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: -100.800 (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: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -583.995815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.995815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.995815 (E_RNA) where: Base-Base interactions energy: -341.310 where: short stacking energy: -139.040 Base-Backbone interact. energy: -0.391 local terms energy: -136.108961 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -537.084262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.084262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.684262 (E_RNA) where: Base-Base interactions energy: -301.369 where: short stacking energy: -107.047 Base-Backbone interact. energy: -0.077 local terms energy: -131.237604 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -499.165940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.165940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.565940 (E_RNA) where: Base-Base interactions energy: -279.647 where: short stacking energy: -99.736 Base-Backbone interact. energy: 0.136 local terms energy: -117.054737 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -24.056 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -478.026373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.026373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.426373 (E_RNA) where: Base-Base interactions energy: -274.127 where: short stacking energy: -101.718 Base-Backbone interact. energy: -0.532 local terms energy: -109.766939 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -645.154104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.154104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.154104 (E_RNA) where: Base-Base interactions energy: -375.651 where: short stacking energy: -152.331 Base-Backbone interact. energy: -0.154 local terms energy: -162.800838 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -639.494662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.494662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.494662 (E_RNA) where: Base-Base interactions energy: -375.010 where: short stacking energy: -143.766 Base-Backbone interact. energy: -1.184 local terms energy: -155.300646 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -616.537676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.537676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.137676 (E_RNA) where: Base-Base interactions energy: -366.430 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.643 local terms energy: -145.065094 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -646.136289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.136289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.936289 (E_RNA) where: Base-Base interactions energy: -372.342 where: short stacking energy: -155.776 Base-Backbone interact. energy: 0.103 local terms energy: -167.813112 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -605.497258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.497258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.297258 (E_RNA) where: Base-Base interactions energy: -351.086 where: short stacking energy: -145.861 Base-Backbone interact. energy: -0.584 local terms energy: -147.627421 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -600.988072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.988072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.588072 (E_RNA) where: Base-Base interactions energy: -344.256 where: short stacking energy: -142.824 Base-Backbone interact. energy: -0.283 local terms energy: -152.049447 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -550.595690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.595690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.395690 (E_RNA) where: Base-Base interactions energy: -318.172 where: short stacking energy: -123.974 Base-Backbone interact. energy: -0.264 local terms energy: -134.959514 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -516.041773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.041773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.441773 (E_RNA) where: Base-Base interactions energy: -284.293 where: short stacking energy: -116.458 Base-Backbone interact. energy: -0.563 local terms energy: -137.586301 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -507.936212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.936212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.136212 (E_RNA) where: Base-Base interactions energy: -285.309 where: short stacking energy: -106.153 Base-Backbone interact. energy: -0.211 local terms energy: -121.616668 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -475.937547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.937547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.537547 (E_RNA) where: Base-Base interactions energy: -265.151 where: short stacking energy: -98.299 Base-Backbone interact. energy: 1.054 local terms energy: -116.440262 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -650.635552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.635552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.635552 (E_RNA) where: Base-Base interactions energy: -381.942 where: short stacking energy: -153.807 Base-Backbone interact. energy: -1.589 local terms energy: -159.541701 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -642.211271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.211271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.211271 (E_RNA) where: Base-Base interactions energy: -373.291 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.305 local terms energy: -161.848212 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -648.224055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.224055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.024055 (E_RNA) where: Base-Base interactions energy: -380.295 where: short stacking energy: -156.884 Base-Backbone interact. energy: 0.266 local terms energy: -161.995242 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -604.718341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.718341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.718341 (E_RNA) where: Base-Base interactions energy: -359.557 where: short stacking energy: -132.309 Base-Backbone interact. energy: -0.323 local terms energy: -136.838822 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -614.143460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.143460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.743460 (E_RNA) where: Base-Base interactions energy: -356.941 where: short stacking energy: -150.283 Base-Backbone interact. energy: -0.353 local terms energy: -152.449498 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -589.970206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.970206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.970206 (E_RNA) where: Base-Base interactions energy: -348.014 where: short stacking energy: -144.669 Base-Backbone interact. energy: -0.375 local terms energy: -133.739847 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -558.811668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.811668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.211668 (E_RNA) where: Base-Base interactions energy: -330.053 where: short stacking energy: -129.255 Base-Backbone interact. energy: 0.556 local terms energy: -126.714848 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -530.822576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.822576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.022576 (E_RNA) where: Base-Base interactions energy: -308.266 where: short stacking energy: -120.568 Base-Backbone interact. energy: -0.950 local terms energy: -120.806603 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -487.973659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.973659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.973659 (E_RNA) where: Base-Base interactions energy: -279.156 where: short stacking energy: -110.876 Base-Backbone interact. energy: -0.002 local terms energy: -109.815736 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -444.831523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.831523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.031523 (E_RNA) where: Base-Base interactions energy: -258.812 where: short stacking energy: -101.827 Base-Backbone interact. energy: -0.472 local terms energy: -102.747601 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: -82.800 (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: 57 Temperature: 0.900000 Total energy: -639.868528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.868528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.868528 (E_RNA) where: Base-Base interactions energy: -377.109 where: short stacking energy: -148.394 Base-Backbone interact. energy: -0.061 local terms energy: -154.697989 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -652.487159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.487159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.087159 (E_RNA) where: Base-Base interactions energy: -382.552 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.002 local terms energy: -165.532400 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -53.053 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -640.286223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.286223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.286223 (E_RNA) where: Base-Base interactions energy: -375.278 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.222 local terms energy: -157.227360 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -616.899810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.899810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.699810 (E_RNA) where: Base-Base interactions energy: -360.756 where: short stacking energy: -148.662 Base-Backbone interact. energy: -0.244 local terms energy: -149.700022 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -609.952417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.952417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.352417 (E_RNA) where: Base-Base interactions energy: -352.616 where: short stacking energy: -130.051 Base-Backbone interact. energy: -0.496 local terms energy: -154.239751 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: -102.600 (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: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -591.830781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.830781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.630781 (E_RNA) where: Base-Base interactions energy: -345.143 where: short stacking energy: -141.504 Base-Backbone interact. energy: -0.010 local terms energy: -140.869880 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -548.929448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.929448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.529448 (E_RNA) where: Base-Base interactions energy: -327.936 where: short stacking energy: -130.836 Base-Backbone interact. energy: -0.705 local terms energy: -115.888069 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -508.908828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.908828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.708828 (E_RNA) where: Base-Base interactions energy: -295.058 where: short stacking energy: -112.327 Base-Backbone interact. energy: -0.250 local terms energy: -116.401381 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -483.942904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.942904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.942904 (E_RNA) where: Base-Base interactions energy: -276.508 where: short stacking energy: -91.967 Base-Backbone interact. energy: -0.827 local terms energy: -98.607680 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: -108.000 (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: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -451.704833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.704833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.304833 (E_RNA) where: Base-Base interactions energy: -269.704 where: short stacking energy: -112.564 Base-Backbone interact. energy: -0.544 local terms energy: -95.057166 where: bonds (distance) C4'-P energy: -10.694 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -658.657001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.657001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.457001 (E_RNA) where: Base-Base interactions energy: -383.113 where: short stacking energy: -157.075 Base-Backbone interact. energy: -0.009 local terms energy: -169.334821 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -647.837323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.837323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.437323 (E_RNA) where: Base-Base interactions energy: -381.909 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.208 local terms energy: -161.319809 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -632.393405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.393405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.193405 (E_RNA) where: Base-Base interactions energy: -370.005 where: short stacking energy: -154.329 Base-Backbone interact. energy: -0.043 local terms energy: -156.243927 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -629.750752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.750752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.550752 (E_RNA) where: Base-Base interactions energy: -362.998 where: short stacking energy: -149.361 Base-Backbone interact. energy: -0.000 local terms energy: -160.552013 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -606.445406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.445406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.045406 (E_RNA) where: Base-Base interactions energy: -351.986 where: short stacking energy: -139.619 Base-Backbone interact. energy: -0.799 local terms energy: -149.260104 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -594.378310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.378310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.378310 (E_RNA) where: Base-Base interactions energy: -352.631 where: short stacking energy: -140.724 Base-Backbone interact. energy: -0.257 local terms energy: -133.490440 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -541.458020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.458020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.458020 (E_RNA) where: Base-Base interactions energy: -309.868 where: short stacking energy: -118.153 Base-Backbone interact. energy: 0.143 local terms energy: -132.732897 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -546.403172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.403172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.803172 (E_RNA) where: Base-Base interactions energy: -314.070 where: short stacking energy: -118.314 Base-Backbone interact. energy: -0.645 local terms energy: -129.088189 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -474.988286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.988286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.788286 (E_RNA) where: Base-Base interactions energy: -273.753 where: short stacking energy: -98.216 Base-Backbone interact. energy: -0.727 local terms energy: -103.307993 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -455.578870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.578870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.378870 (E_RNA) where: Base-Base interactions energy: -262.203 where: short stacking energy: -98.432 Base-Backbone interact. energy: 0.124 local terms energy: -96.300212 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -652.353582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.353582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.353582 (E_RNA) where: Base-Base interactions energy: -376.755 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.003 local terms energy: -167.595175 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: -108.000 (S_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: 59 Temperature: 0.950000 Total energy: -642.902503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.902503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.902503 (E_RNA) where: Base-Base interactions energy: -379.795 where: short stacking energy: -153.458 Base-Backbone interact. energy: -0.005 local terms energy: -155.102251 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -633.136461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.136461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.736461 (E_RNA) where: Base-Base interactions energy: -368.379 where: short stacking energy: -148.361 Base-Backbone interact. energy: -0.003 local terms energy: -160.355261 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -630.651239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.651239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.651239 (E_RNA) where: Base-Base interactions energy: -375.939 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.792 local terms energy: -146.863283 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -601.100214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.100214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.100214 (E_RNA) where: Base-Base interactions energy: -344.911 where: short stacking energy: -136.632 Base-Backbone interact. energy: -0.198 local terms energy: -150.061090 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -573.749870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.749870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.749870 (E_RNA) where: Base-Base interactions energy: -327.534 where: short stacking energy: -125.882 Base-Backbone interact. energy: -0.283 local terms energy: -137.932182 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -526.997171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.997171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.597171 (E_RNA) where: Base-Base interactions energy: -311.409 where: short stacking energy: -118.836 Base-Backbone interact. energy: -0.612 local terms energy: -110.576034 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -537.383211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.383211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.383211 (E_RNA) where: Base-Base interactions energy: -304.269 where: short stacking energy: -117.219 Base-Backbone interact. energy: 2.770 local terms energy: -136.884570 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -486.256037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.256037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.456037 (E_RNA) where: Base-Base interactions energy: -278.925 where: short stacking energy: -106.024 Base-Backbone interact. energy: -0.444 local terms energy: -115.086462 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: -91.800 (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: 59 Temperature: 1.350000 Total energy: -451.226658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.226658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.426658 (E_RNA) where: Base-Base interactions energy: -250.785 where: short stacking energy: -100.683 Base-Backbone interact. energy: -0.408 local terms energy: -109.504975 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -15.594 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -651.319337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.319337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.119337 (E_RNA) where: Base-Base interactions energy: -375.515 where: short stacking energy: -161.335 Base-Backbone interact. energy: 0.191 local terms energy: -169.794885 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -632.780027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.780027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.580027 (E_RNA) where: Base-Base interactions energy: -366.729 where: short stacking energy: -146.454 Base-Backbone interact. energy: -0.372 local terms energy: -159.478825 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -642.802764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.802764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.602764 (E_RNA) where: Base-Base interactions energy: -374.798 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.001 local terms energy: -162.244558 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -635.344992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.344992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.144992 (E_RNA) where: Base-Base interactions energy: -366.407 where: short stacking energy: -146.532 Base-Backbone interact. energy: -0.478 local terms energy: -162.543784 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -604.269729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.269729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.069729 (E_RNA) where: Base-Base interactions energy: -352.048 where: short stacking energy: -143.365 Base-Backbone interact. energy: -0.041 local terms energy: -146.946039 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -567.170618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.170618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.170618 (E_RNA) where: Base-Base interactions energy: -327.512 where: short stacking energy: -136.938 Base-Backbone interact. energy: -0.655 local terms energy: -131.004570 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -567.423416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.423416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.223416 (E_RNA) where: Base-Base interactions energy: -330.276 where: short stacking energy: -135.964 Base-Backbone interact. energy: -0.467 local terms energy: -139.479905 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -512.237041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.237041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.437041 (E_RNA) where: Base-Base interactions energy: -286.254 where: short stacking energy: -115.488 Base-Backbone interact. energy: -0.381 local terms energy: -124.802079 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -500.009403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.009403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.009403 (E_RNA) where: Base-Base interactions energy: -276.501 where: short stacking energy: -105.222 Base-Backbone interact. energy: -0.222 local terms energy: -124.315968 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -459.350897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.350897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.350897 (E_RNA) where: Base-Base interactions energy: -256.415 where: short stacking energy: -85.568 Base-Backbone interact. energy: 1.866 local terms energy: -110.078456 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -656.297257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.297257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.297257 (E_RNA) where: Base-Base interactions energy: -384.982 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.004 local terms energy: -164.966223 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -631.531453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.531453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.131453 (E_RNA) where: Base-Base interactions energy: -369.951 where: short stacking energy: -148.376 Base-Backbone interact. energy: -0.001 local terms energy: -157.179013 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -630.098786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.098786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.098786 (E_RNA) where: Base-Base interactions energy: -375.651 where: short stacking energy: -155.005 Base-Backbone interact. energy: -0.354 local terms energy: -146.094395 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -605.930220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.930220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.930220 (E_RNA) where: Base-Base interactions energy: -349.286 where: short stacking energy: -142.591 Base-Backbone interact. energy: -0.098 local terms energy: -148.816864 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -603.582652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.582652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.582652 (E_RNA) where: Base-Base interactions energy: -364.679 where: short stacking energy: -134.762 Base-Backbone interact. energy: -0.190 local terms energy: -130.713134 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -575.809943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.809943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.809943 (E_RNA) where: Base-Base interactions energy: -325.284 where: short stacking energy: -133.791 Base-Backbone interact. energy: -0.003 local terms energy: -142.523351 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -544.346122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.346122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.146122 (E_RNA) where: Base-Base interactions energy: -304.971 where: short stacking energy: -126.240 Base-Backbone interact. energy: -0.381 local terms energy: -141.794129 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -533.626617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.626617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.426617 (E_RNA) where: Base-Base interactions energy: -314.537 where: short stacking energy: -120.567 Base-Backbone interact. energy: -0.309 local terms energy: -112.581201 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: -106.200 (S_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: 61 Temperature: 1.300000 Total energy: -507.779929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.779929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.979929 (E_RNA) where: Base-Base interactions energy: -287.891 where: short stacking energy: -113.092 Base-Backbone interact. energy: -1.528 local terms energy: -117.561150 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: -100.800 (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: 61 Temperature: 1.350000 Total energy: -473.197084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.197084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.597084 (E_RNA) where: Base-Base interactions energy: -269.540 where: short stacking energy: -102.228 Base-Backbone interact. energy: 2.985 local terms energy: -104.041811 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -18.210 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -653.224619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.224619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.224619 (E_RNA) where: Base-Base interactions energy: -379.366 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.005 local terms energy: -165.854480 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -653.747229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.747229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.747229 (E_RNA) where: Base-Base interactions energy: -384.170 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.695 local terms energy: -160.882158 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -635.621359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.621359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.621359 (E_RNA) where: Base-Base interactions energy: -375.278 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.136 local terms energy: -152.207548 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -625.609969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.609969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.409969 (E_RNA) where: Base-Base interactions energy: -363.475 where: short stacking energy: -148.403 Base-Backbone interact. energy: -0.175 local terms energy: -155.759877 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -583.588574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.588574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.988574 (E_RNA) where: Base-Base interactions energy: -334.797 where: short stacking energy: -132.297 Base-Backbone interact. energy: -0.085 local terms energy: -146.105965 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -603.260725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.260725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.060725 (E_RNA) where: Base-Base interactions energy: -351.438 where: short stacking energy: -138.678 Base-Backbone interact. energy: -0.024 local terms energy: -145.598347 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -562.507511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.507511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.307511 (E_RNA) where: Base-Base interactions energy: -320.065 where: short stacking energy: -130.154 Base-Backbone interact. energy: 1.040 local terms energy: -137.282493 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -516.969862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.969862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.769862 (E_RNA) where: Base-Base interactions energy: -299.305 where: short stacking energy: -118.721 Base-Backbone interact. energy: -0.332 local terms energy: -112.345946 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -479.213172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.213172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.813172 (E_RNA) where: Base-Base interactions energy: -266.853 where: short stacking energy: -103.073 Base-Backbone interact. energy: 1.059 local terms energy: -118.019467 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: -95.400 (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: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -491.895677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.895677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.095677 (E_RNA) where: Base-Base interactions energy: -270.690 where: short stacking energy: -102.255 Base-Backbone interact. energy: -0.778 local terms energy: -120.082043 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -650.360624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.360624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.160624 (E_RNA) where: Base-Base interactions energy: -381.172 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.001 local terms energy: -162.988334 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -638.552897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.552897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.552897 (E_RNA) where: Base-Base interactions energy: -378.729 where: short stacking energy: -152.759 Base-Backbone interact. energy: 0.365 local terms energy: -152.551607 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -625.923033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.923033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.723033 (E_RNA) where: Base-Base interactions energy: -366.430 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.060 local terms energy: -153.233412 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: -106.200 (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: 63 Temperature: 1.050000 Total energy: -623.273537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.273537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.873537 (E_RNA) where: Base-Base interactions energy: -366.764 where: short stacking energy: -151.597 Base-Backbone interact. energy: -0.068 local terms energy: -152.142852 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -582.299222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.299222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.299222 (E_RNA) where: Base-Base interactions energy: -329.503 where: short stacking energy: -133.047 Base-Backbone interact. energy: -0.186 local terms energy: -144.610282 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -579.458618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.458618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.058618 (E_RNA) where: Base-Base interactions energy: -335.778 where: short stacking energy: -127.150 Base-Backbone interact. energy: -0.312 local terms energy: -138.968149 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -595.358733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.358733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.158733 (E_RNA) where: Base-Base interactions energy: -345.466 where: short stacking energy: -141.866 Base-Backbone interact. energy: -0.000 local terms energy: -143.692183 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -492.986971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.986971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.386971 (E_RNA) where: Base-Base interactions energy: -280.803 where: short stacking energy: -106.038 Base-Backbone interact. energy: -0.271 local terms energy: -109.313546 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -494.805410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.805410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.005410 (E_RNA) where: Base-Base interactions energy: -283.508 where: short stacking energy: -105.717 Base-Backbone interact. energy: -0.405 local terms energy: -110.092872 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -502.644505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.644505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.644505 (E_RNA) where: Base-Base interactions energy: -266.540 where: short stacking energy: -98.368 Base-Backbone interact. energy: -0.506 local terms energy: -136.598042 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -25.985 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -643.001414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.001414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.001414 (E_RNA) where: Base-Base interactions energy: -379.392 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.022 local terms energy: -155.587294 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: -108.000 (S_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: 64 Temperature: 0.950000 Total energy: -646.448411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.448411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.448411 (E_RNA) where: Base-Base interactions energy: -383.337 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.021 local terms energy: -155.095892 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -626.783710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.783710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.583710 (E_RNA) where: Base-Base interactions energy: -370.556 where: short stacking energy: -147.131 Base-Backbone interact. energy: -0.635 local terms energy: -149.391920 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: -106.200 (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: 64 Temperature: 1.050000 Total energy: -621.754823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.754823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.554823 (E_RNA) where: Base-Base interactions energy: -366.808 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.004 local terms energy: -148.742972 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -590.345906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.345906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.945906 (E_RNA) where: Base-Base interactions energy: -344.679 where: short stacking energy: -140.075 Base-Backbone interact. energy: 1.242 local terms energy: -142.508394 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -560.771517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.771517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.371517 (E_RNA) where: Base-Base interactions energy: -320.962 where: short stacking energy: -121.671 Base-Backbone interact. energy: -0.278 local terms energy: -135.131845 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -577.867292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.867292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.667292 (E_RNA) where: Base-Base interactions energy: -336.310 where: short stacking energy: -139.637 Base-Backbone interact. energy: 0.686 local terms energy: -136.043051 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -497.515415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.515415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.515415 (E_RNA) where: Base-Base interactions energy: -279.126 where: short stacking energy: -109.569 Base-Backbone interact. energy: -0.253 local terms energy: -110.136369 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -516.438309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.438309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.838309 (E_RNA) where: Base-Base interactions energy: -289.136 where: short stacking energy: -108.923 Base-Backbone interact. energy: -0.302 local terms energy: -124.400955 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -505.513422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.513422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.513422 (E_RNA) where: Base-Base interactions energy: -291.367 where: short stacking energy: -113.218 Base-Backbone interact. energy: -0.300 local terms energy: -114.846031 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -24.737 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -648.995597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.995597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.595597 (E_RNA) where: Base-Base interactions energy: -376.464 where: short stacking energy: -146.840 Base-Backbone interact. energy: -0.041 local terms energy: -168.090122 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -646.034553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.034553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.834553 (E_RNA) where: Base-Base interactions energy: -384.431 where: short stacking energy: -156.648 Base-Backbone interact. energy: -0.096 local terms energy: -155.307381 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -643.222777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.222777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.022777 (E_RNA) where: Base-Base interactions energy: -372.312 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.125 local terms energy: -164.585445 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: -106.200 (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: 65 Temperature: 1.050000 Total energy: -622.425350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.425350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.425350 (E_RNA) where: Base-Base interactions energy: -357.358 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.215 local terms energy: -157.013119 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -569.426742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.426742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.826742 (E_RNA) where: Base-Base interactions energy: -341.993 where: short stacking energy: -136.692 Base-Backbone interact. energy: 3.515 local terms energy: -128.348048 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -590.401495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.401495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.401495 (E_RNA) where: Base-Base interactions energy: -354.611 where: short stacking energy: -138.006 Base-Backbone interact. energy: -0.984 local terms energy: -126.805637 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -553.355320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.355320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.355320 (E_RNA) where: Base-Base interactions energy: -317.532 where: short stacking energy: -118.379 Base-Backbone interact. energy: -0.264 local terms energy: -127.559444 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -538.838233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.838233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.038233 (E_RNA) where: Base-Base interactions energy: -312.940 where: short stacking energy: -118.200 Base-Backbone interact. energy: -0.661 local terms energy: -124.437821 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -518.545037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.545037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.945037 (E_RNA) where: Base-Base interactions energy: -295.758 where: short stacking energy: -117.131 Base-Backbone interact. energy: 0.502 local terms energy: -120.688834 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -495.886462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.886462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.086462 (E_RNA) where: Base-Base interactions energy: -281.357 where: short stacking energy: -114.267 Base-Backbone interact. energy: 0.314 local terms energy: -114.043389 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -652.606971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.606971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.606971 (E_RNA) where: Base-Base interactions energy: -383.174 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.023 local terms energy: -161.409992 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -640.413963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.413963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.413963 (E_RNA) where: Base-Base interactions energy: -373.597 where: short stacking energy: -154.564 Base-Backbone interact. energy: -0.003 local terms energy: -159.757989 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -645.103741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.103741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.103741 (E_RNA) where: Base-Base interactions energy: -371.117 where: short stacking energy: -158.185 Base-Backbone interact. energy: 0.035 local terms energy: -166.021093 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: -108.000 (S_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: 66 Temperature: 1.050000 Total energy: -629.798891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.798891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.798891 (E_RNA) where: Base-Base interactions energy: -375.833 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.040 local terms energy: -145.926007 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -615.686974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.686974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.686974 (E_RNA) where: Base-Base interactions energy: -366.236 where: short stacking energy: -149.103 Base-Backbone interact. energy: -0.303 local terms energy: -141.147763 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -562.176736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.176736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.776736 (E_RNA) where: Base-Base interactions energy: -324.702 where: short stacking energy: -131.957 Base-Backbone interact. energy: -0.202 local terms energy: -132.873267 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -562.854966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.854966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.654966 (E_RNA) where: Base-Base interactions energy: -324.484 where: short stacking energy: -135.188 Base-Backbone interact. energy: -0.442 local terms energy: -131.729200 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -520.668223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.668223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.468223 (E_RNA) where: Base-Base interactions energy: -302.542 where: short stacking energy: -108.160 Base-Backbone interact. energy: -0.641 local terms energy: -111.285447 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -518.304082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.304082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.304082 (E_RNA) where: Base-Base interactions energy: -290.256 where: short stacking energy: -116.094 Base-Backbone interact. energy: -0.700 local terms energy: -128.348677 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -491.354143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.354143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.354143 (E_RNA) where: Base-Base interactions energy: -257.080 where: short stacking energy: -93.056 Base-Backbone interact. energy: 1.796 local terms energy: -128.070424 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -646.576424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.576424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.576424 (E_RNA) where: Base-Base interactions energy: -377.953 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.145 local terms energy: -160.479332 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -645.373883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.373883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.173883 (E_RNA) where: Base-Base interactions energy: -370.520 where: short stacking energy: -152.273 Base-Backbone interact. energy: -0.044 local terms energy: -169.353416 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -624.651354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.651354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.451354 (E_RNA) where: Base-Base interactions energy: -367.945 where: short stacking energy: -147.349 Base-Backbone interact. energy: -0.009 local terms energy: -150.497350 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -622.312795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.312795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.912795 (E_RNA) where: Base-Base interactions energy: -351.872 where: short stacking energy: -149.918 Base-Backbone interact. energy: -0.594 local terms energy: -165.447409 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -616.636886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.636886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.436886 (E_RNA) where: Base-Base interactions energy: -360.170 where: short stacking energy: -141.142 Base-Backbone interact. energy: -0.293 local terms energy: -150.060852 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -550.161836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.161836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.561836 (E_RNA) where: Base-Base interactions energy: -307.210 where: short stacking energy: -123.182 Base-Backbone interact. energy: -0.466 local terms energy: -139.885228 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: -102.600 (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: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -542.137697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.137697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.737697 (E_RNA) where: Base-Base interactions energy: -301.722 where: short stacking energy: -104.860 Base-Backbone interact. energy: -0.667 local terms energy: -135.348589 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -27.798 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -527.251812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.251812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.051812 (E_RNA) where: Base-Base interactions energy: -316.349 where: short stacking energy: -127.116 Base-Backbone interact. energy: -0.710 local terms energy: -113.060103 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -498.358104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.358104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.358104 (E_RNA) where: Base-Base interactions energy: -282.290 where: short stacking energy: -102.221 Base-Backbone interact. energy: -0.448 local terms energy: -116.620261 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -463.306914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.306914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.306914 (E_RNA) where: Base-Base interactions energy: -258.757 where: short stacking energy: -91.299 Base-Backbone interact. energy: -0.784 local terms energy: -104.765752 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -651.935289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.935289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.735289 (E_RNA) where: Base-Base interactions energy: -394.811 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.287 local terms energy: -150.972139 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -645.704166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.704166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.704166 (E_RNA) where: Base-Base interactions energy: -377.062 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.096 local terms energy: -160.545460 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -618.997345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.997345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.997345 (E_RNA) where: Base-Base interactions energy: -362.215 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.125 local terms energy: -148.657429 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: -108.000 (S_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: 68 Temperature: 1.050000 Total energy: -626.756147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.756147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.756147 (E_RNA) where: Base-Base interactions energy: -355.023 where: short stacking energy: -140.849 Base-Backbone interact. energy: -0.167 local terms energy: -163.565968 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -619.260792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.260792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.660792 (E_RNA) where: Base-Base interactions energy: -361.601 where: short stacking energy: -153.681 Base-Backbone interact. energy: 3.939 local terms energy: -158.999229 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: -102.600 (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: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -551.908482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.908482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.308482 (E_RNA) where: Base-Base interactions energy: -328.090 where: short stacking energy: -131.680 Base-Backbone interact. energy: -0.791 local terms energy: -129.427315 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -545.358474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.358474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.558474 (E_RNA) where: Base-Base interactions energy: -309.819 where: short stacking energy: -124.320 Base-Backbone interact. energy: -0.580 local terms energy: -134.158974 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -537.999663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.999663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.999663 (E_RNA) where: Base-Base interactions energy: -293.674 where: short stacking energy: -107.184 Base-Backbone interact. energy: 0.944 local terms energy: -137.270054 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -504.946163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.946163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.946163 (E_RNA) where: Base-Base interactions energy: -276.243 where: short stacking energy: -102.662 Base-Backbone interact. energy: -0.053 local terms energy: -129.650814 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -496.882770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.882770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.682770 (E_RNA) where: Base-Base interactions energy: -283.610 where: short stacking energy: -108.793 Base-Backbone interact. energy: 1.848 local terms energy: -119.358604 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -648.631102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.631102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.631102 (E_RNA) where: Base-Base interactions energy: -381.570 where: short stacking energy: -157.593 Base-Backbone interact. energy: -0.001 local terms energy: -159.191292 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -638.686953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.686953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.486953 (E_RNA) where: Base-Base interactions energy: -371.001 where: short stacking energy: -149.610 Base-Backbone interact. energy: -0.011 local terms energy: -161.474353 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -640.412393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.412393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.412393 (E_RNA) where: Base-Base interactions energy: -378.223 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.326 local terms energy: -153.863312 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -645.494636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.494636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.294636 (E_RNA) where: Base-Base interactions energy: -364.658 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.039 local terms energy: -174.598348 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -617.281670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.281670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.881670 (E_RNA) where: Base-Base interactions energy: -353.465 where: short stacking energy: -145.322 Base-Backbone interact. energy: -0.079 local terms energy: -159.338419 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -560.889704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.889704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.689704 (E_RNA) where: Base-Base interactions energy: -328.677 where: short stacking energy: -129.520 Base-Backbone interact. energy: 4.984 local terms energy: -130.996559 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -516.334168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.334168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.334168 (E_RNA) where: Base-Base interactions energy: -287.986 where: short stacking energy: -113.862 Base-Backbone interact. energy: 0.453 local terms energy: -129.801414 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -535.574434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.574434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.374434 (E_RNA) where: Base-Base interactions energy: -308.059 where: short stacking energy: -122.801 Base-Backbone interact. energy: -0.078 local terms energy: -121.237068 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -523.257473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.257473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.257473 (E_RNA) where: Base-Base interactions energy: -289.861 where: short stacking energy: -111.029 Base-Backbone interact. energy: -0.871 local terms energy: -133.525709 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -506.697350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.697350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.897350 (E_RNA) where: Base-Base interactions energy: -285.468 where: short stacking energy: -111.365 Base-Backbone interact. energy: -1.218 local terms energy: -119.210888 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -641.570814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.570814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.370814 (E_RNA) where: Base-Base interactions energy: -378.313 where: short stacking energy: -145.599 Base-Backbone interact. energy: -0.324 local terms energy: -156.733995 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -641.882027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.882027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.882027 (E_RNA) where: Base-Base interactions energy: -381.746 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.434 local terms energy: -151.868976 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -628.403294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.403294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.203294 (E_RNA) where: Base-Base interactions energy: -358.484 where: short stacking energy: -151.600 Base-Backbone interact. energy: -0.845 local terms energy: -163.174693 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -617.371702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.371702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.971702 (E_RNA) where: Base-Base interactions energy: -363.815 where: short stacking energy: -147.389 Base-Backbone interact. energy: -0.002 local terms energy: -149.154274 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -634.669237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.669237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.469237 (E_RNA) where: Base-Base interactions energy: -368.940 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.030 local terms energy: -159.499446 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -559.744742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.744742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.744742 (E_RNA) where: Base-Base interactions energy: -328.193 where: short stacking energy: -127.414 Base-Backbone interact. energy: 3.078 local terms energy: -126.629586 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -554.844540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.844540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.644540 (E_RNA) where: Base-Base interactions energy: -314.263 where: short stacking energy: -120.487 Base-Backbone interact. energy: -0.119 local terms energy: -134.262776 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -516.617206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.617206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.217206 (E_RNA) where: Base-Base interactions energy: -284.373 where: short stacking energy: -115.052 Base-Backbone interact. energy: -0.436 local terms energy: -127.407764 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -516.501773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.501773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.301773 (E_RNA) where: Base-Base interactions energy: -280.145 where: short stacking energy: -110.187 Base-Backbone interact. energy: -0.446 local terms energy: -138.711066 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -525.511763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.511763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.311763 (E_RNA) where: Base-Base interactions energy: -292.665 where: short stacking energy: -120.588 Base-Backbone interact. energy: -0.158 local terms energy: -135.489169 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -653.313939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.313939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.313939 (E_RNA) where: Base-Base interactions energy: -389.537 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.186 local terms energy: -155.590418 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -652.255613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.255613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.055613 (E_RNA) where: Base-Base interactions energy: -377.748 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.443 local terms energy: -168.203813 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: -106.200 (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: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -637.758903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.758903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.558903 (E_RNA) where: Base-Base interactions energy: -370.317 where: short stacking energy: -150.077 Base-Backbone interact. energy: -0.001 local terms energy: -162.874934 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -633.472678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.472678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.472678 (E_RNA) where: Base-Base interactions energy: -367.645 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.002 local terms energy: -157.825476 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -605.378691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.378691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.378691 (E_RNA) where: Base-Base interactions energy: -345.888 where: short stacking energy: -137.669 Base-Backbone interact. energy: -0.004 local terms energy: -151.485944 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -561.859757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.859757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.059757 (E_RNA) where: Base-Base interactions energy: -331.502 where: short stacking energy: -132.487 Base-Backbone interact. energy: -0.352 local terms energy: -129.206478 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -552.786821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.786821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.586821 (E_RNA) where: Base-Base interactions energy: -319.249 where: short stacking energy: -117.640 Base-Backbone interact. energy: -0.072 local terms energy: -127.265795 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -532.019037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.019037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.819037 (E_RNA) where: Base-Base interactions energy: -304.622 where: short stacking energy: -102.454 Base-Backbone interact. energy: -0.125 local terms energy: -121.250157 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -516.616855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.616855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.216855 (E_RNA) where: Base-Base interactions energy: -294.602 where: short stacking energy: -112.591 Base-Backbone interact. energy: 1.758 local terms energy: -119.372453 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -521.896596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.896596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.296596 (E_RNA) where: Base-Base interactions energy: -293.911 where: short stacking energy: -113.086 Base-Backbone interact. energy: -0.065 local terms energy: -126.341566 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -656.775820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.775820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.775820 (E_RNA) where: Base-Base interactions energy: -383.750 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.157 local terms energy: -164.868846 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: -108.000 (S_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: 72 Temperature: 0.950000 Total energy: -640.044200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.044200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.044200 (E_RNA) where: Base-Base interactions energy: -382.170 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.076 local terms energy: -149.798169 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -643.560828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.560828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.360828 (E_RNA) where: Base-Base interactions energy: -378.942 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.004 local terms energy: -158.414444 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -622.053995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.053995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.653995 (E_RNA) where: Base-Base interactions energy: -360.548 where: short stacking energy: -150.684 Base-Backbone interact. energy: -0.644 local terms energy: -156.462216 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -604.969701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.969701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.969701 (E_RNA) where: Base-Base interactions energy: -354.502 where: short stacking energy: -144.366 Base-Backbone interact. energy: -0.002 local terms energy: -142.466178 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -574.891626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.891626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.291626 (E_RNA) where: Base-Base interactions energy: -343.201 where: short stacking energy: -131.359 Base-Backbone interact. energy: -0.565 local terms energy: -128.525554 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: -102.600 (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: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -554.200329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.200329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.600329 (E_RNA) where: Base-Base interactions energy: -323.628 where: short stacking energy: -128.606 Base-Backbone interact. energy: -1.018 local terms energy: -126.954242 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -548.478491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.478491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.478491 (E_RNA) where: Base-Base interactions energy: -317.638 where: short stacking energy: -122.443 Base-Backbone interact. energy: -0.912 local terms energy: -121.928266 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -559.003698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.003698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.403698 (E_RNA) where: Base-Base interactions energy: -320.574 where: short stacking energy: -133.047 Base-Backbone interact. energy: -0.323 local terms energy: -135.506625 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -511.755867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.755867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.955867 (E_RNA) where: Base-Base interactions energy: -294.719 where: short stacking energy: -106.523 Base-Backbone interact. energy: -0.410 local terms energy: -115.826541 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -28.755 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -657.252437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.252437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.052437 (E_RNA) where: Base-Base interactions energy: -387.711 where: short stacking energy: -148.336 Base-Backbone interact. energy: -0.073 local terms energy: -163.268456 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -638.883575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.883575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.883575 (E_RNA) where: Base-Base interactions energy: -377.536 where: short stacking energy: -150.780 Base-Backbone interact. energy: -0.041 local terms energy: -153.556754 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: -108.000 (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: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -641.262265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.262265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.262265 (E_RNA) where: Base-Base interactions energy: -375.380 where: short stacking energy: -148.857 Base-Backbone interact. energy: -0.004 local terms energy: -157.878456 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: -108.000 (S_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: 73 Temperature: 1.050000 Total energy: -639.200777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.200777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.000777 (E_RNA) where: Base-Base interactions energy: -379.318 where: short stacking energy: -160.357 Base-Backbone interact. energy: 0.273 local terms energy: -153.955881 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -613.091300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.091300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.091300 (E_RNA) where: Base-Base interactions energy: -356.935 where: short stacking energy: -134.218 Base-Backbone interact. energy: -0.676 local terms energy: -147.480664 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -588.655456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.655456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.055456 (E_RNA) where: Base-Base interactions energy: -342.468 where: short stacking energy: -139.509 Base-Backbone interact. energy: -0.019 local terms energy: -143.568193 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -559.160641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.160641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.960641 (E_RNA) where: Base-Base interactions energy: -330.463 where: short stacking energy: -128.839 Base-Backbone interact. energy: 0.016 local terms energy: -122.513785 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -563.584189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.584189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.184189 (E_RNA) where: Base-Base interactions energy: -332.291 where: short stacking energy: -134.409 Base-Backbone interact. energy: -0.168 local terms energy: -126.725003 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -540.046684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.046684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.646684 (E_RNA) where: Base-Base interactions energy: -304.139 where: short stacking energy: -106.890 Base-Backbone interact. energy: -0.133 local terms energy: -131.374703 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -497.250276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.250276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.250276 (E_RNA) where: Base-Base interactions energy: -277.051 where: short stacking energy: -107.810 Base-Backbone interact. energy: 0.096 local terms energy: -121.294835 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -657.665220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.665220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.665220 (E_RNA) where: Base-Base interactions energy: -384.228 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.924 local terms energy: -164.512643 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: -108.000 (S_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: 74 Temperature: 0.950000 Total energy: -644.287784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.287784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.287784 (E_RNA) where: Base-Base interactions energy: -387.323 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.060 local terms energy: -148.904663 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -634.227236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.227236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.027236 (E_RNA) where: Base-Base interactions energy: -368.659 where: short stacking energy: -141.768 Base-Backbone interact. energy: -0.575 local terms energy: -158.793139 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -630.403972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.403972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.403972 (E_RNA) where: Base-Base interactions energy: -369.627 where: short stacking energy: -148.665 Base-Backbone interact. energy: -0.511 local terms energy: -152.265873 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -584.258445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.258445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.258445 (E_RNA) where: Base-Base interactions energy: -338.847 where: short stacking energy: -131.846 Base-Backbone interact. energy: -0.077 local terms energy: -137.333689 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -598.093730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.093730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.893730 (E_RNA) where: Base-Base interactions energy: -341.899 where: short stacking energy: -138.019 Base-Backbone interact. energy: -0.027 local terms energy: -149.968546 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -559.822752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.822752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.222752 (E_RNA) where: Base-Base interactions energy: -327.362 where: short stacking energy: -131.196 Base-Backbone interact. energy: -0.046 local terms energy: -129.814447 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -547.809193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.809193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.809193 (E_RNA) where: Base-Base interactions energy: -313.057 where: short stacking energy: -127.473 Base-Backbone interact. energy: -0.829 local terms energy: -125.922934 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -478.592244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.592244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.992244 (E_RNA) where: Base-Base interactions energy: -265.056 where: short stacking energy: -95.510 Base-Backbone interact. energy: -1.325 local terms energy: -109.611406 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -488.774443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.774443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.974443 (E_RNA) where: Base-Base interactions energy: -278.504 where: short stacking energy: -101.362 Base-Backbone interact. energy: -0.928 local terms energy: -108.541977 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -661.218397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.218397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.818397 (E_RNA) where: Base-Base interactions energy: -391.079 where: short stacking energy: -172.690 Base-Backbone interact. energy: 0.114 local terms energy: -166.045059 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -53.757 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -648.313732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.313732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.913732 (E_RNA) where: Base-Base interactions energy: -382.862 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.170 local terms energy: -160.881912 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -644.379497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.379497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.379497 (E_RNA) where: Base-Base interactions energy: -375.536 where: short stacking energy: -157.130 Base-Backbone interact. energy: 0.881 local terms energy: -161.724575 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: -108.000 (S_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: -601.788018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.788018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.788018 (E_RNA) where: Base-Base interactions energy: -351.018 where: short stacking energy: -148.971 Base-Backbone interact. energy: -0.536 local terms energy: -142.234454 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -621.571706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.571706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.571706 (E_RNA) where: Base-Base interactions energy: -356.660 where: short stacking energy: -152.120 Base-Backbone interact. energy: -0.002 local terms energy: -156.909125 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -584.096001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.096001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.896001 (E_RNA) where: Base-Base interactions energy: -337.351 where: short stacking energy: -136.963 Base-Backbone interact. energy: -0.787 local terms energy: -141.056484 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -586.550752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.550752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.550752 (E_RNA) where: Base-Base interactions energy: -337.250 where: short stacking energy: -139.719 Base-Backbone interact. energy: -0.069 local terms energy: -141.231562 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -552.460700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.460700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.060700 (E_RNA) where: Base-Base interactions energy: -311.541 where: short stacking energy: -125.230 Base-Backbone interact. energy: -0.073 local terms energy: -136.446740 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -507.835535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.835535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.835535 (E_RNA) where: Base-Base interactions energy: -288.419 where: short stacking energy: -104.922 Base-Backbone interact. energy: -0.945 local terms energy: -119.471434 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -512.248771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.248771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.648771 (E_RNA) where: Base-Base interactions energy: -281.773 where: short stacking energy: -101.924 Base-Backbone interact. energy: -1.412 local terms energy: -126.463559 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -660.883035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.883035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.883035 (E_RNA) where: Base-Base interactions energy: -386.004 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.966 local terms energy: -165.912820 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -641.798221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.798221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.798221 (E_RNA) where: Base-Base interactions energy: -368.262 where: short stacking energy: -146.851 Base-Backbone interact. energy: 1.667 local terms energy: -167.203836 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -629.935636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.935636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.935636 (E_RNA) where: Base-Base interactions energy: -371.039 where: short stacking energy: -139.799 Base-Backbone interact. energy: -0.103 local terms energy: -150.794176 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: -108.000 (S_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: -608.542086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.542086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.542086 (E_RNA) where: Base-Base interactions energy: -348.375 where: short stacking energy: -139.920 Base-Backbone interact. energy: -0.175 local terms energy: -151.992345 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -607.906818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.906818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.506818 (E_RNA) where: Base-Base interactions energy: -349.345 where: short stacking energy: -148.657 Base-Backbone interact. energy: -0.216 local terms energy: -153.945845 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -570.840936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.840936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.440936 (E_RNA) where: Base-Base interactions energy: -326.290 where: short stacking energy: -138.143 Base-Backbone interact. energy: -0.513 local terms energy: -139.637844 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -549.132478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.132478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.132478 (E_RNA) where: Base-Base interactions energy: -311.488 where: short stacking energy: -124.806 Base-Backbone interact. energy: -0.886 local terms energy: -128.758392 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -557.191730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.191730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.991730 (E_RNA) where: Base-Base interactions energy: -322.104 where: short stacking energy: -125.373 Base-Backbone interact. energy: -0.473 local terms energy: -128.414673 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: -106.200 (S_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: 76 Temperature: 1.300000 Total energy: -499.800839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.800839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.000839 (E_RNA) where: Base-Base interactions energy: -281.966 where: short stacking energy: -104.130 Base-Backbone interact. energy: -0.716 local terms energy: -116.318171 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: -100.800 (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: 76 Temperature: 1.350000 Total energy: -506.231530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.231530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.231530 (E_RNA) where: Base-Base interactions energy: -288.620 where: short stacking energy: -105.313 Base-Backbone interact. energy: -0.415 local terms energy: -118.196848 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -654.535169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.535169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.535169 (E_RNA) where: Base-Base interactions energy: -381.279 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.014 local terms energy: -165.241750 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -641.979838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.979838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.979838 (E_RNA) where: Base-Base interactions energy: -381.366 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.321 local terms energy: -152.292667 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -634.719404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.719404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.519404 (E_RNA) where: Base-Base interactions energy: -381.427 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.636 local terms energy: -146.457359 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -620.034552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.034552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.834552 (E_RNA) where: Base-Base interactions energy: -354.676 where: short stacking energy: -139.912 Base-Backbone interact. energy: -0.791 local terms energy: -158.367779 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -604.495933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.495933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.495933 (E_RNA) where: Base-Base interactions energy: -355.061 where: short stacking energy: -139.221 Base-Backbone interact. energy: -0.389 local terms energy: -141.046130 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -579.419627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.419627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.019627 (E_RNA) where: Base-Base interactions energy: -339.969 where: short stacking energy: -136.634 Base-Backbone interact. energy: -0.151 local terms energy: -135.176757 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -549.185302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.185302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.185302 (E_RNA) where: Base-Base interactions energy: -320.231 where: short stacking energy: -127.061 Base-Backbone interact. energy: 0.500 local terms energy: -130.453648 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -522.949094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.949094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.949094 (E_RNA) where: Base-Base interactions energy: -287.620 where: short stacking energy: -110.477 Base-Backbone interact. energy: 1.455 local terms energy: -137.784228 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -549.670115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.670115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.470115 (E_RNA) where: Base-Base interactions energy: -303.323 where: short stacking energy: -121.832 Base-Backbone interact. energy: -0.122 local terms energy: -140.024861 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -510.719920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.719920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.319920 (E_RNA) where: Base-Base interactions energy: -297.238 where: short stacking energy: -114.578 Base-Backbone interact. energy: 0.068 local terms energy: -118.149506 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -656.595293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.595293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.395293 (E_RNA) where: Base-Base interactions energy: -381.437 where: short stacking energy: -158.276 Base-Backbone interact. energy: -0.857 local terms energy: -168.101862 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -636.928825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.928825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.928825 (E_RNA) where: Base-Base interactions energy: -375.409 where: short stacking energy: -154.683 Base-Backbone interact. energy: -0.032 local terms energy: -153.488474 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -635.955683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.955683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.555683 (E_RNA) where: Base-Base interactions energy: -373.180 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.134 local terms energy: -158.607627 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -605.823060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.823060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.023060 (E_RNA) where: Base-Base interactions energy: -358.477 where: short stacking energy: -144.280 Base-Backbone interact. energy: -0.021 local terms energy: -146.524695 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -589.118502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.118502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.318502 (E_RNA) where: Base-Base interactions energy: -346.685 where: short stacking energy: -142.532 Base-Backbone interact. energy: -0.966 local terms energy: -140.737345 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -580.590712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.590712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.190712 (E_RNA) where: Base-Base interactions energy: -338.933 where: short stacking energy: -132.813 Base-Backbone interact. energy: -0.129 local terms energy: -137.128335 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -519.603069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.603069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.803069 (E_RNA) where: Base-Base interactions energy: -297.389 where: short stacking energy: -113.528 Base-Backbone interact. energy: -0.346 local terms energy: -121.068689 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -541.850404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.850404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.850404 (E_RNA) where: Base-Base interactions energy: -308.844 where: short stacking energy: -125.298 Base-Backbone interact. energy: 1.238 local terms energy: -135.244032 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -512.692540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.692540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.492540 (E_RNA) where: Base-Base interactions energy: -295.803 where: short stacking energy: -105.179 Base-Backbone interact. energy: 4.109 local terms energy: -123.798656 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -526.100187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.100187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.900187 (E_RNA) where: Base-Base interactions energy: -298.495 where: short stacking energy: -112.141 Base-Backbone interact. energy: -0.071 local terms energy: -121.334079 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -657.595741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.595741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.595741 (E_RNA) where: Base-Base interactions energy: -383.784 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.390 local terms energy: -165.421815 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -52.799 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -645.654619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.654619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.654619 (E_RNA) where: Base-Base interactions energy: -382.629 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.135 local terms energy: -154.890918 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -632.439133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.439133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.239133 (E_RNA) where: Base-Base interactions energy: -376.719 where: short stacking energy: -149.340 Base-Backbone interact. energy: -0.129 local terms energy: -149.390768 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -601.627747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.027747 (E_RNA) where: Base-Base interactions energy: -363.183 where: short stacking energy: -132.343 Base-Backbone interact. energy: -0.162 local terms energy: -135.892866 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -600.039512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.039512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.039512 (E_RNA) where: Base-Base interactions energy: -342.357 where: short stacking energy: -140.506 Base-Backbone interact. energy: 3.271 local terms energy: -152.953673 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -569.275832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.275832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.875832 (E_RNA) where: Base-Base interactions energy: -327.200 where: short stacking energy: -118.837 Base-Backbone interact. energy: -0.086 local terms energy: -137.589112 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -529.491250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.491250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.291250 (E_RNA) where: Base-Base interactions energy: -312.382 where: short stacking energy: -121.625 Base-Backbone interact. energy: 0.307 local terms energy: -120.215874 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -563.018973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.018973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.018973 (E_RNA) where: Base-Base interactions energy: -319.959 where: short stacking energy: -126.832 Base-Backbone interact. energy: 0.489 local terms energy: -135.549323 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -535.889920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.889920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.289920 (E_RNA) where: Base-Base interactions energy: -304.823 where: short stacking energy: -108.176 Base-Backbone interact. energy: 1.047 local terms energy: -129.514518 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -551.991917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.991917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.391917 (E_RNA) where: Base-Base interactions energy: -318.206 where: short stacking energy: -116.181 Base-Backbone interact. energy: -0.593 local terms energy: -130.592866 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -649.462334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.462334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.462334 (E_RNA) where: Base-Base interactions energy: -381.611 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.191 local terms energy: -159.660686 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -628.505545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.505545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.305545 (E_RNA) where: Base-Base interactions energy: -370.529 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.299 local terms energy: -151.477493 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -621.187494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.187494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.987494 (E_RNA) where: Base-Base interactions energy: -359.250 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.144 local terms energy: -155.593886 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -602.906609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.906609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.306609 (E_RNA) where: Base-Base interactions energy: -350.311 where: short stacking energy: -144.374 Base-Backbone interact. energy: -0.313 local terms energy: -149.682922 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: -102.600 (S_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: -586.694563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.694563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.694563 (E_RNA) where: Base-Base interactions energy: -344.547 where: short stacking energy: -139.260 Base-Backbone interact. energy: -1.093 local terms energy: -133.054337 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -589.921529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.921529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.721529 (E_RNA) where: Base-Base interactions energy: -335.623 where: short stacking energy: -146.237 Base-Backbone interact. energy: 0.639 local terms energy: -148.737590 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -565.945606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.945606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.545606 (E_RNA) where: Base-Base interactions energy: -332.023 where: short stacking energy: -123.787 Base-Backbone interact. energy: 0.421 local terms energy: -129.943626 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -529.017111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.017111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.017111 (E_RNA) where: Base-Base interactions energy: -302.539 where: short stacking energy: -113.403 Base-Backbone interact. energy: -0.685 local terms energy: -126.793073 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -509.466585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.466585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.666585 (E_RNA) where: Base-Base interactions energy: -284.593 where: short stacking energy: -118.430 Base-Backbone interact. energy: -0.090 local terms energy: -123.983812 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: -100.800 (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: 80 Temperature: 1.350000 Total energy: -512.132142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.132142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.132142 (E_RNA) where: Base-Base interactions energy: -290.574 where: short stacking energy: -103.454 Base-Backbone interact. energy: -0.143 local terms energy: -113.415783 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -656.545288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.545288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.545288 (E_RNA) where: Base-Base interactions energy: -382.802 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.050 local terms energy: -165.693201 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -632.395165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.395165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.195165 (E_RNA) where: Base-Base interactions energy: -382.315 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.160 local terms energy: -143.720720 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -636.787480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.787480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.187480 (E_RNA) where: Base-Base interactions energy: -373.762 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.177 local terms energy: -160.248690 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -640.378261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.378261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.178261 (E_RNA) where: Base-Base interactions energy: -373.099 where: short stacking energy: -144.120 Base-Backbone interact. energy: -0.038 local terms energy: -161.041069 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -594.676120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.676120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.276120 (E_RNA) where: Base-Base interactions energy: -337.234 where: short stacking energy: -132.860 Base-Backbone interact. energy: -0.506 local terms energy: -152.535999 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -605.664231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.664231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.664231 (E_RNA) where: Base-Base interactions energy: -347.809 where: short stacking energy: -136.880 Base-Backbone interact. energy: -0.734 local terms energy: -149.121808 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -555.874501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.874501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.274501 (E_RNA) where: Base-Base interactions energy: -318.250 where: short stacking energy: -122.063 Base-Backbone interact. energy: -0.398 local terms energy: -134.626199 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -573.893667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.893667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.293667 (E_RNA) where: Base-Base interactions energy: -339.590 where: short stacking energy: -133.151 Base-Backbone interact. energy: -0.150 local terms energy: -131.553301 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -519.289667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.289667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.289667 (E_RNA) where: Base-Base interactions energy: -300.664 where: short stacking energy: -101.171 Base-Backbone interact. energy: -0.517 local terms energy: -110.108502 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -527.364720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.364720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.964720 (E_RNA) where: Base-Base interactions energy: -288.990 where: short stacking energy: -113.367 Base-Backbone interact. energy: -0.603 local terms energy: -133.371896 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -631.427955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.427955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.427955 (E_RNA) where: Base-Base interactions energy: -367.049 where: short stacking energy: -143.028 Base-Backbone interact. energy: -0.098 local terms energy: -156.281167 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -636.508452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.508452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.508452 (E_RNA) where: Base-Base interactions energy: -373.955 where: short stacking energy: -148.276 Base-Backbone interact. energy: -0.152 local terms energy: -154.401896 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -624.105001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.105001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.905001 (E_RNA) where: Base-Base interactions energy: -363.386 where: short stacking energy: -142.035 Base-Backbone interact. energy: -0.394 local terms energy: -154.124643 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -625.105463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.105463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.105463 (E_RNA) where: Base-Base interactions energy: -365.343 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.398 local terms energy: -151.364199 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -595.662344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.462344 (E_RNA) where: Base-Base interactions energy: -339.147 where: short stacking energy: -136.289 Base-Backbone interact. energy: -0.087 local terms energy: -150.228311 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -591.333988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.333988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.733988 (E_RNA) where: Base-Base interactions energy: -340.779 where: short stacking energy: -132.594 Base-Backbone interact. energy: -0.687 local terms energy: -147.267420 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: -102.600 (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: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -570.865958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.865958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.665958 (E_RNA) where: Base-Base interactions energy: -334.703 where: short stacking energy: -134.964 Base-Backbone interact. energy: 0.266 local terms energy: -130.229561 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -572.466277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.466277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.266277 (E_RNA) where: Base-Base interactions energy: -324.291 where: short stacking energy: -123.436 Base-Backbone interact. energy: 2.651 local terms energy: -144.626346 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -526.086670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.086670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.886670 (E_RNA) where: Base-Base interactions energy: -290.346 where: short stacking energy: -110.709 Base-Backbone interact. energy: -0.054 local terms energy: -129.486782 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -519.948681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.948681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.748681 (E_RNA) where: Base-Base interactions energy: -297.179 where: short stacking energy: -116.394 Base-Backbone interact. energy: 1.020 local terms energy: -117.590225 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -28.336 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -642.388630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.388630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.388630 (E_RNA) where: Base-Base interactions energy: -381.119 where: short stacking energy: -155.648 Base-Backbone interact. energy: -0.943 local terms energy: -152.326600 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: -108.000 (S_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: -638.116145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.116145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.116145 (E_RNA) where: Base-Base interactions energy: -378.324 where: short stacking energy: -146.320 Base-Backbone interact. energy: -0.495 local terms energy: -151.297523 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -636.886470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.886470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.686470 (E_RNA) where: Base-Base interactions energy: -373.348 where: short stacking energy: -143.695 Base-Backbone interact. energy: 1.116 local terms energy: -158.454583 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -621.441855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.441855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.241855 (E_RNA) where: Base-Base interactions energy: -366.191 where: short stacking energy: -150.490 Base-Backbone interact. energy: -0.001 local terms energy: -149.270283 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -591.768310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.768310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.368310 (E_RNA) where: Base-Base interactions energy: -332.048 where: short stacking energy: -127.471 Base-Backbone interact. energy: -0.112 local terms energy: -155.207839 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -598.167547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.167547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.567547 (E_RNA) where: Base-Base interactions energy: -344.443 where: short stacking energy: -140.214 Base-Backbone interact. energy: -0.244 local terms energy: -150.880152 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: -102.600 (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: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -572.731142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.731142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.531142 (E_RNA) where: Base-Base interactions energy: -332.066 where: short stacking energy: -136.755 Base-Backbone interact. energy: -0.306 local terms energy: -134.158574 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -562.718684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.718684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.318684 (E_RNA) where: Base-Base interactions energy: -329.502 where: short stacking energy: -120.690 Base-Backbone interact. energy: -0.350 local terms energy: -128.467039 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -538.460499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.460499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.260499 (E_RNA) where: Base-Base interactions energy: -299.082 where: short stacking energy: -122.846 Base-Backbone interact. energy: -0.160 local terms energy: -133.017998 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -503.664569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.664569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.464569 (E_RNA) where: Base-Base interactions energy: -286.818 where: short stacking energy: -103.546 Base-Backbone interact. energy: -0.347 local terms energy: -110.299653 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -3.509 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -642.550357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.550357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.350357 (E_RNA) where: Base-Base interactions energy: -375.372 where: short stacking energy: -157.000 Base-Backbone interact. energy: -1.204 local terms energy: -159.774167 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -633.244532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.244532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.044532 (E_RNA) where: Base-Base interactions energy: -374.653 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.116 local terms energy: -152.275419 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -638.418772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.418772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.218772 (E_RNA) where: Base-Base interactions energy: -377.673 where: short stacking energy: -146.117 Base-Backbone interact. energy: -0.303 local terms energy: -154.242747 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -633.740864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.740864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.740864 (E_RNA) where: Base-Base interactions energy: -364.593 where: short stacking energy: -146.460 Base-Backbone interact. energy: -0.007 local terms energy: -161.140919 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -603.518975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.518975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.718975 (E_RNA) where: Base-Base interactions energy: -352.322 where: short stacking energy: -139.462 Base-Backbone interact. energy: 4.916 local terms energy: -155.312630 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -587.586612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.586612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.586612 (E_RNA) where: Base-Base interactions energy: -336.394 where: short stacking energy: -141.192 Base-Backbone interact. energy: -0.021 local terms energy: -145.281002 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -569.607599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.607599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.207599 (E_RNA) where: Base-Base interactions energy: -330.490 where: short stacking energy: -134.657 Base-Backbone interact. energy: 0.780 local terms energy: -135.497366 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -573.563631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.563631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.963631 (E_RNA) where: Base-Base interactions energy: -332.521 where: short stacking energy: -139.583 Base-Backbone interact. energy: 1.311 local terms energy: -139.753594 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -531.126004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.126004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.126004 (E_RNA) where: Base-Base interactions energy: -292.101 where: short stacking energy: -110.888 Base-Backbone interact. energy: -0.081 local terms energy: -130.943661 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: -108.000 (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: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -493.300937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.300937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.500937 (E_RNA) where: Base-Base interactions energy: -288.661 where: short stacking energy: -116.317 Base-Backbone interact. energy: -0.299 local terms energy: -103.540779 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -659.809340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.809340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.809340 (E_RNA) where: Base-Base interactions energy: -385.167 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.042 local terms energy: -166.601013 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: -108.000 (S_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: 85 Temperature: 0.950000 Total energy: -651.847239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.847239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.647239 (E_RNA) where: Base-Base interactions energy: -380.538 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.786 local terms energy: -164.322917 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -620.032067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.032067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.232067 (E_RNA) where: Base-Base interactions energy: -369.808 where: short stacking energy: -144.207 Base-Backbone interact. energy: -0.326 local terms energy: -149.097835 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: -100.800 (S_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: 85 Temperature: 1.050000 Total energy: -610.191202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.191202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.991202 (E_RNA) where: Base-Base interactions energy: -359.516 where: short stacking energy: -139.205 Base-Backbone interact. energy: -0.163 local terms energy: -144.312463 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -609.740306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.740306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.740306 (E_RNA) where: Base-Base interactions energy: -357.549 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.640 local terms energy: -145.901250 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: -108.000 (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: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -580.834026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.834026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.834026 (E_RNA) where: Base-Base interactions energy: -338.158 where: short stacking energy: -141.861 Base-Backbone interact. energy: 2.060 local terms energy: -136.736515 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -585.009524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.009524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.009524 (E_RNA) where: Base-Base interactions energy: -335.411 where: short stacking energy: -136.477 Base-Backbone interact. energy: -0.264 local terms energy: -144.811862 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.477 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -593.542382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.542382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.142382 (E_RNA) where: Base-Base interactions energy: -344.601 where: short stacking energy: -144.883 Base-Backbone interact. energy: -0.001 local terms energy: -144.540927 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -524.072441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.072441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.472441 (E_RNA) where: Base-Base interactions energy: -289.004 where: short stacking energy: -116.513 Base-Backbone interact. energy: -0.275 local terms energy: -132.675647 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -499.653353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.653353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.653353 (E_RNA) where: Base-Base interactions energy: -288.682 where: short stacking energy: -101.616 Base-Backbone interact. energy: 0.097 local terms energy: -112.067470 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -656.487969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.487969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.487969 (E_RNA) where: Base-Base interactions energy: -387.587 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.001 local terms energy: -160.900016 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -651.716739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.716739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.516739 (E_RNA) where: Base-Base interactions energy: -373.409 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.000 local terms energy: -172.107342 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -625.082146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.082146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.682146 (E_RNA) where: Base-Base interactions energy: -369.103 where: short stacking energy: -135.296 Base-Backbone interact. energy: -0.048 local terms energy: -151.531362 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -633.571474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.571474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.571474 (E_RNA) where: Base-Base interactions energy: -366.496 where: short stacking energy: -145.591 Base-Backbone interact. energy: -0.292 local terms energy: -158.783506 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -615.976493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.976493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.976493 (E_RNA) where: Base-Base interactions energy: -370.130 where: short stacking energy: -145.380 Base-Backbone interact. energy: -0.174 local terms energy: -137.672378 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -578.652017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.652017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.252017 (E_RNA) where: Base-Base interactions energy: -326.453 where: short stacking energy: -131.589 Base-Backbone interact. energy: -0.043 local terms energy: -147.755622 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -604.767113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.767113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.767113 (E_RNA) where: Base-Base interactions energy: -350.506 where: short stacking energy: -134.195 Base-Backbone interact. energy: -0.449 local terms energy: -145.812102 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -589.343483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.343483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.143483 (E_RNA) where: Base-Base interactions energy: -340.951 where: short stacking energy: -144.046 Base-Backbone interact. energy: -0.056 local terms energy: -143.563760 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -532.360805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.360805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.360805 (E_RNA) where: Base-Base interactions energy: -289.480 where: short stacking energy: -112.675 Base-Backbone interact. energy: -0.309 local terms energy: -134.571809 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -515.433819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.433819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.033819 (E_RNA) where: Base-Base interactions energy: -296.943 where: short stacking energy: -109.733 Base-Backbone interact. energy: 0.093 local terms energy: -114.184175 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -654.692324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.692324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.692324 (E_RNA) where: Base-Base interactions energy: -379.878 where: short stacking energy: -156.363 Base-Backbone interact. energy: -0.278 local terms energy: -166.536074 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: -108.000 (S_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: 87 Temperature: 0.950000 Total energy: -651.886568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.886568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.686568 (E_RNA) where: Base-Base interactions energy: -382.109 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.015 local terms energy: -163.562768 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -613.278137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.278137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.878137 (E_RNA) where: Base-Base interactions energy: -364.302 where: short stacking energy: -140.944 Base-Backbone interact. energy: -0.562 local terms energy: -144.014117 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -602.767640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.767640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.967640 (E_RNA) where: Base-Base interactions energy: -352.247 where: short stacking energy: -144.900 Base-Backbone interact. energy: -0.532 local terms energy: -149.188224 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -612.460084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.460084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.060084 (E_RNA) where: Base-Base interactions energy: -360.740 where: short stacking energy: -148.023 Base-Backbone interact. energy: -0.018 local terms energy: -147.301715 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -608.536369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.536369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.536369 (E_RNA) where: Base-Base interactions energy: -355.022 where: short stacking energy: -141.438 Base-Backbone interact. energy: -0.189 local terms energy: -145.325458 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -583.119122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.119122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.919122 (E_RNA) where: Base-Base interactions energy: -335.678 where: short stacking energy: -140.871 Base-Backbone interact. energy: 0.892 local terms energy: -142.133633 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -583.645356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.645356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.445356 (E_RNA) where: Base-Base interactions energy: -335.094 where: short stacking energy: -142.884 Base-Backbone interact. energy: -0.260 local terms energy: -142.488752 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -513.698662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.698662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.298662 (E_RNA) where: Base-Base interactions energy: -293.670 where: short stacking energy: -104.452 Base-Backbone interact. energy: -0.380 local terms energy: -115.248818 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -511.958292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.958292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.558292 (E_RNA) where: Base-Base interactions energy: -299.534 where: short stacking energy: -113.560 Base-Backbone interact. energy: -0.078 local terms energy: -107.945702 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -653.900476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.900476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.900476 (E_RNA) where: Base-Base interactions energy: -385.202 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.002 local terms energy: -160.696735 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: -108.000 (S_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: 88 Temperature: 0.950000 Total energy: -652.418821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.418821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.418821 (E_RNA) where: Base-Base interactions energy: -379.591 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.076 local terms energy: -164.751846 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -639.822563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.822563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.822563 (E_RNA) where: Base-Base interactions energy: -381.479 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.596 local terms energy: -149.747412 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: -108.000 (S_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: 88 Temperature: 1.050000 Total energy: -617.615110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.615110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.415110 (E_RNA) where: Base-Base interactions energy: -360.437 where: short stacking energy: -136.616 Base-Backbone interact. energy: -0.093 local terms energy: -150.884768 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -601.381733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.381733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.181733 (E_RNA) where: Base-Base interactions energy: -351.641 where: short stacking energy: -139.395 Base-Backbone interact. energy: -0.414 local terms energy: -143.126759 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -602.520813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.520813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.320813 (E_RNA) where: Base-Base interactions energy: -340.040 where: short stacking energy: -142.166 Base-Backbone interact. energy: -0.608 local terms energy: -157.188394 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -617.719376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.719376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.119376 (E_RNA) where: Base-Base interactions energy: -362.653 where: short stacking energy: -143.239 Base-Backbone interact. energy: -0.167 local terms energy: -152.298891 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -572.113514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.113514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.713514 (E_RNA) where: Base-Base interactions energy: -321.460 where: short stacking energy: -135.699 Base-Backbone interact. energy: 1.147 local terms energy: -147.400325 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -519.460384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.460384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.860384 (E_RNA) where: Base-Base interactions energy: -301.029 where: short stacking energy: -114.560 Base-Backbone interact. energy: 1.119 local terms energy: -116.950744 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -506.056115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.056115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.456115 (E_RNA) where: Base-Base interactions energy: -285.673 where: short stacking energy: -112.732 Base-Backbone interact. energy: -1.710 local terms energy: -116.073120 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -647.990718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.990718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.790718 (E_RNA) where: Base-Base interactions energy: -389.287 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.018 local terms energy: -152.485592 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -653.012388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.012388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.012388 (E_RNA) where: Base-Base interactions energy: -378.023 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.003 local terms energy: -166.986463 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -636.118957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.118957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.118957 (E_RNA) where: Base-Base interactions energy: -368.113 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.005 local terms energy: -160.000931 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: -108.000 (S_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: 89 Temperature: 1.050000 Total energy: -617.036609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.036609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.436609 (E_RNA) where: Base-Base interactions energy: -366.438 where: short stacking energy: -144.127 Base-Backbone interact. energy: -0.061 local terms energy: -147.937995 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: -102.600 (S_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: 89 Temperature: 1.100000 Total energy: -607.840741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.840741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.640741 (E_RNA) where: Base-Base interactions energy: -359.122 where: short stacking energy: -136.414 Base-Backbone interact. energy: -1.604 local terms energy: -140.914077 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -613.887433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.887433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.687433 (E_RNA) where: Base-Base interactions energy: -344.870 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.003 local terms energy: -162.814386 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: -106.200 (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: 89 Temperature: 1.200000 Total energy: -589.823764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.823764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.623764 (E_RNA) where: Base-Base interactions energy: -340.590 where: short stacking energy: -127.181 Base-Backbone interact. energy: 0.187 local terms energy: -143.920942 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -551.673193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.673193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.673193 (E_RNA) where: Base-Base interactions energy: -328.929 where: short stacking energy: -133.805 Base-Backbone interact. energy: 0.642 local terms energy: -115.386500 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -540.366047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.366047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.966047 (E_RNA) where: Base-Base interactions energy: -308.569 where: short stacking energy: -114.586 Base-Backbone interact. energy: -0.184 local terms energy: -127.213007 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -520.734700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.734700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.134700 (E_RNA) where: Base-Base interactions energy: -294.841 where: short stacking energy: -112.972 Base-Backbone interact. energy: -1.295 local terms energy: -121.998573 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -656.154975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.154975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.754975 (E_RNA) where: Base-Base interactions energy: -377.373 where: short stacking energy: -155.160 Base-Backbone interact. energy: -0.913 local terms energy: -173.468770 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -640.481705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.481705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.481705 (E_RNA) where: Base-Base interactions energy: -375.279 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.290 local terms energy: -156.911884 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -630.431114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.431114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.431114 (E_RNA) where: Base-Base interactions energy: -360.381 where: short stacking energy: -143.937 Base-Backbone interact. energy: -0.477 local terms energy: -161.573028 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: -108.000 (S_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: 90 Temperature: 1.050000 Total energy: -619.538110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.538110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.138110 (E_RNA) where: Base-Base interactions energy: -371.428 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.254 local terms energy: -143.455961 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -625.418855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.418855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.418855 (E_RNA) where: Base-Base interactions energy: -362.961 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.009 local terms energy: -154.448216 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -606.923456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.923456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.923456 (E_RNA) where: Base-Base interactions energy: -350.532 where: short stacking energy: -141.481 Base-Backbone interact. energy: -0.654 local terms energy: -147.737507 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -549.864237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.864237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.264237 (E_RNA) where: Base-Base interactions energy: -312.659 where: short stacking energy: -122.516 Base-Backbone interact. energy: -0.494 local terms energy: -134.111065 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -566.794169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.794169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.594169 (E_RNA) where: Base-Base interactions energy: -328.468 where: short stacking energy: -136.769 Base-Backbone interact. energy: -0.704 local terms energy: -132.139042 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -534.936632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.936632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.736632 (E_RNA) where: Base-Base interactions energy: -300.820 where: short stacking energy: -112.163 Base-Backbone interact. energy: -0.281 local terms energy: -127.635180 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -528.344849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.344849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.944849 (E_RNA) where: Base-Base interactions energy: -303.327 where: short stacking energy: -124.040 Base-Backbone interact. energy: -0.430 local terms energy: -120.188085 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -648.996751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.996751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.996751 (E_RNA) where: Base-Base interactions energy: -384.373 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.001 local terms energy: -157.662416 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -643.984573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.984573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.584573 (E_RNA) where: Base-Base interactions energy: -380.159 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.180 local terms energy: -159.245035 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: -104.400 (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: 91 Temperature: 1.000000 Total energy: -635.067050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.067050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.467050 (E_RNA) where: Base-Base interactions energy: -377.158 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.159 local terms energy: -155.150823 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -618.619048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.619048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.219048 (E_RNA) where: Base-Base interactions energy: -371.022 where: short stacking energy: -153.688 Base-Backbone interact. energy: -0.632 local terms energy: -142.564899 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -608.166165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.166165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.166165 (E_RNA) where: Base-Base interactions energy: -352.291 where: short stacking energy: -139.560 Base-Backbone interact. energy: -0.147 local terms energy: -148.494484 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -601.987906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.987906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.987906 (E_RNA) where: Base-Base interactions energy: -356.825 where: short stacking energy: -138.714 Base-Backbone interact. energy: -0.367 local terms energy: -136.796059 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -546.028494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.028494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.628494 (E_RNA) where: Base-Base interactions energy: -303.510 where: short stacking energy: -112.003 Base-Backbone interact. energy: -0.810 local terms energy: -137.308404 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -541.117787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.117787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.117787 (E_RNA) where: Base-Base interactions energy: -323.072 where: short stacking energy: -128.753 Base-Backbone interact. energy: -0.408 local terms energy: -118.638059 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -561.806471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.806471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.006471 (E_RNA) where: Base-Base interactions energy: -329.424 where: short stacking energy: -126.283 Base-Backbone interact. energy: -0.132 local terms energy: -131.450538 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -498.824016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.824016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.624016 (E_RNA) where: Base-Base interactions energy: -280.931 where: short stacking energy: -109.185 Base-Backbone interact. energy: -0.739 local terms energy: -110.953603 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -656.290779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.290779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.290779 (E_RNA) where: Base-Base interactions energy: -382.492 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.240 local terms energy: -165.558158 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: -108.000 (S_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: 92 Temperature: 0.950000 Total energy: -632.251757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.251757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.251757 (E_RNA) where: Base-Base interactions energy: -373.868 where: short stacking energy: -151.987 Base-Backbone interact. energy: -0.691 local terms energy: -149.692810 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -630.552664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.552664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.152664 (E_RNA) where: Base-Base interactions energy: -366.980 where: short stacking energy: -148.890 Base-Backbone interact. energy: -0.184 local terms energy: -158.988662 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -632.462153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.462153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.862153 (E_RNA) where: Base-Base interactions energy: -381.587 where: short stacking energy: -156.787 Base-Backbone interact. energy: -0.001 local terms energy: -148.273387 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: -102.600 (S_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: 92 Temperature: 1.100000 Total energy: -617.318989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.318989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.118989 (E_RNA) where: Base-Base interactions energy: -360.518 where: short stacking energy: -154.875 Base-Backbone interact. energy: -0.053 local terms energy: -150.547274 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -608.858515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.858515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.858515 (E_RNA) where: Base-Base interactions energy: -356.882 where: short stacking energy: -141.779 Base-Backbone interact. energy: -0.168 local terms energy: -143.808537 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -571.472436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.472436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.472436 (E_RNA) where: Base-Base interactions energy: -335.123 where: short stacking energy: -132.917 Base-Backbone interact. energy: 2.296 local terms energy: -130.645247 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -537.282362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.282362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.082362 (E_RNA) where: Base-Base interactions energy: -308.193 where: short stacking energy: -122.222 Base-Backbone interact. energy: -0.787 local terms energy: -122.102769 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: -106.200 (S_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: 92 Temperature: 1.300000 Total energy: -565.590248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.590248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.390248 (E_RNA) where: Base-Base interactions energy: -333.060 where: short stacking energy: -133.761 Base-Backbone interact. energy: -0.486 local terms energy: -125.844122 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -506.218446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.218446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.818446 (E_RNA) where: Base-Base interactions energy: -286.197 where: short stacking energy: -107.943 Base-Backbone interact. energy: 2.188 local terms energy: -126.809560 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -648.616695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.616695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.616695 (E_RNA) where: Base-Base interactions energy: -383.849 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.053 local terms energy: -156.714900 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -639.534060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.534060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.534060 (E_RNA) where: Base-Base interactions energy: -371.324 where: short stacking energy: -144.866 Base-Backbone interact. energy: -0.050 local terms energy: -160.159951 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -627.350084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.350084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.950084 (E_RNA) where: Base-Base interactions energy: -362.129 where: short stacking energy: -160.298 Base-Backbone interact. energy: -0.000 local terms energy: -160.857008 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -623.106034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.106034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.706034 (E_RNA) where: Base-Base interactions energy: -371.171 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.012 local terms energy: -147.524005 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -626.900780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.900780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.900780 (E_RNA) where: Base-Base interactions energy: -370.063 where: short stacking energy: -153.159 Base-Backbone interact. energy: -0.008 local terms energy: -148.828970 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -621.379659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.379659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.179659 (E_RNA) where: Base-Base interactions energy: -367.168 where: short stacking energy: -147.758 Base-Backbone interact. energy: 0.668 local terms energy: -148.680149 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -548.890233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.890233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.490233 (E_RNA) where: Base-Base interactions energy: -314.316 where: short stacking energy: -122.097 Base-Backbone interact. energy: -0.161 local terms energy: -130.012476 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -566.781468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.781468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.181468 (E_RNA) where: Base-Base interactions energy: -330.640 where: short stacking energy: -129.037 Base-Backbone interact. energy: 0.196 local terms energy: -133.738102 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -531.243574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.243574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.443574 (E_RNA) where: Base-Base interactions energy: -303.723 where: short stacking energy: -129.148 Base-Backbone interact. energy: -0.902 local terms energy: -125.818673 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -501.539485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.539485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.339485 (E_RNA) where: Base-Base interactions energy: -278.306 where: short stacking energy: -100.297 Base-Backbone interact. energy: -0.502 local terms energy: -125.827483 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -652.917945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.917945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.917945 (E_RNA) where: Base-Base interactions energy: -381.424 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.333 local terms energy: -163.161389 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -631.779277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.779277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.379277 (E_RNA) where: Base-Base interactions energy: -377.699 where: short stacking energy: -154.436 Base-Backbone interact. energy: -0.018 local terms energy: -149.661798 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -632.812903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.812903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.812903 (E_RNA) where: Base-Base interactions energy: -376.037 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.292 local terms energy: -148.483978 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -602.297134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.297134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.897134 (E_RNA) where: Base-Base interactions energy: -341.533 where: short stacking energy: -138.697 Base-Backbone interact. energy: -0.105 local terms energy: -156.258925 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -615.100949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.100949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.900949 (E_RNA) where: Base-Base interactions energy: -363.225 where: short stacking energy: -149.400 Base-Backbone interact. energy: 2.871 local terms energy: -148.546580 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -610.899162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.899162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.899162 (E_RNA) where: Base-Base interactions energy: -351.575 where: short stacking energy: -144.262 Base-Backbone interact. energy: -0.003 local terms energy: -151.320936 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -598.048805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.048805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.248805 (E_RNA) where: Base-Base interactions energy: -359.756 where: short stacking energy: -138.413 Base-Backbone interact. energy: -0.102 local terms energy: -138.546670 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -551.421013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.421013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.221013 (E_RNA) where: Base-Base interactions energy: -322.635 where: short stacking energy: -129.040 Base-Backbone interact. energy: 4.768 local terms energy: -127.354025 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: -106.200 (S_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: 94 Temperature: 1.300000 Total energy: -505.954696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.954696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.154696 (E_RNA) where: Base-Base interactions energy: -284.427 where: short stacking energy: -108.692 Base-Backbone interact. energy: 1.420 local terms energy: -122.147305 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: -100.800 (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: 94 Temperature: 1.350000 Total energy: -538.112419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.112419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.912419 (E_RNA) where: Base-Base interactions energy: -313.308 where: short stacking energy: -124.123 Base-Backbone interact. energy: 1.627 local terms energy: -120.231614 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -656.592498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.592498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.592498 (E_RNA) where: Base-Base interactions energy: -383.575 where: short stacking energy: -165.640 Base-Backbone interact. energy: 0.493 local terms energy: -165.510399 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: -108.000 (S_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: 95 Temperature: 0.950000 Total energy: -630.831222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.831222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.631222 (E_RNA) where: Base-Base interactions energy: -365.843 where: short stacking energy: -150.953 Base-Backbone interact. energy: -0.058 local terms energy: -158.730373 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -634.067245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.067245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.067245 (E_RNA) where: Base-Base interactions energy: -363.957 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.103 local terms energy: -162.029447 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -628.860562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.860562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.260562 (E_RNA) where: Base-Base interactions energy: -372.225 where: short stacking energy: -149.231 Base-Backbone interact. energy: -0.053 local terms energy: -153.982009 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: -102.600 (S_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: 95 Temperature: 1.100000 Total energy: -620.065219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.065219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.665219 (E_RNA) where: Base-Base interactions energy: -366.648 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.006 local terms energy: -149.010709 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -599.013704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.013704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.013704 (E_RNA) where: Base-Base interactions energy: -356.697 where: short stacking energy: -140.549 Base-Backbone interact. energy: -0.121 local terms energy: -135.335698 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -593.863509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.863509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.663509 (E_RNA) where: Base-Base interactions energy: -352.762 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.011 local terms energy: -134.890690 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -555.282668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.282668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.482668 (E_RNA) where: Base-Base interactions energy: -324.295 where: short stacking energy: -134.550 Base-Backbone interact. energy: 1.774 local terms energy: -131.962245 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: -100.800 (S_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: 95 Temperature: 1.300000 Total energy: -534.007844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.007844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.607844 (E_RNA) where: Base-Base interactions energy: -309.835 where: short stacking energy: -115.865 Base-Backbone interact. energy: -0.577 local terms energy: -128.258952 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -497.178466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.178466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.578466 (E_RNA) where: Base-Base interactions energy: -280.291 where: short stacking energy: -102.117 Base-Backbone interact. energy: -0.441 local terms energy: -113.847237 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -655.239911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.239911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.239911 (E_RNA) where: Base-Base interactions energy: -384.875 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.018 local terms energy: -162.347365 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: -108.000 (S_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: 96 Temperature: 0.950000 Total energy: -638.631143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.631143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.431143 (E_RNA) where: Base-Base interactions energy: -379.038 where: short stacking energy: -149.768 Base-Backbone interact. energy: -0.286 local terms energy: -153.107098 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: -106.200 (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: 96 Temperature: 1.000000 Total energy: -646.822462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.822462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.822462 (E_RNA) where: Base-Base interactions energy: -380.673 where: short stacking energy: -149.732 Base-Backbone interact. energy: -0.520 local terms energy: -157.629521 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: -108.000 (S_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: 96 Temperature: 1.050000 Total energy: -622.811450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.811450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.811450 (E_RNA) where: Base-Base interactions energy: -371.515 where: short stacking energy: -148.633 Base-Backbone interact. energy: -0.100 local terms energy: -143.196619 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -597.535236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.535236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.535236 (E_RNA) where: Base-Base interactions energy: -349.720 where: short stacking energy: -140.502 Base-Backbone interact. energy: -0.205 local terms energy: -139.611042 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -608.687655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.687655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.687655 (E_RNA) where: Base-Base interactions energy: -356.474 where: short stacking energy: -139.973 Base-Backbone interact. energy: -0.118 local terms energy: -144.270304 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -573.864478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.864478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.464478 (E_RNA) where: Base-Base interactions energy: -332.040 where: short stacking energy: -128.362 Base-Backbone interact. energy: -0.117 local terms energy: -137.307978 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -592.570389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.570389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.170389 (E_RNA) where: Base-Base interactions energy: -349.654 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.015 local terms energy: -138.501529 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -529.903495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.903495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.903495 (E_RNA) where: Base-Base interactions energy: -293.461 where: short stacking energy: -125.186 Base-Backbone interact. energy: -0.177 local terms energy: -137.266072 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: -99.000 (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: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -514.968951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.968951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.768951 (E_RNA) where: Base-Base interactions energy: -295.260 where: short stacking energy: -115.476 Base-Backbone interact. energy: -1.119 local terms energy: -121.389539 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -648.210103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.210103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.210103 (E_RNA) where: Base-Base interactions energy: -380.136 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.167 local terms energy: -159.906792 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -650.463531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.463531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.463531 (E_RNA) where: Base-Base interactions energy: -378.391 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.064 local terms energy: -164.008097 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -646.668707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.668707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.668707 (E_RNA) where: Base-Base interactions energy: -383.019 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.055 local terms energy: -155.594575 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -617.460809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.460809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.260809 (E_RNA) where: Base-Base interactions energy: -355.456 where: short stacking energy: -150.947 Base-Backbone interact. energy: -0.240 local terms energy: -155.565395 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -624.273480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.273480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.073480 (E_RNA) where: Base-Base interactions energy: -367.719 where: short stacking energy: -152.054 Base-Backbone interact. energy: -0.014 local terms energy: -150.340198 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -606.532488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.532488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.332488 (E_RNA) where: Base-Base interactions energy: -355.025 where: short stacking energy: -140.067 Base-Backbone interact. energy: -0.044 local terms energy: -145.263215 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -563.733708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.733708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.533708 (E_RNA) where: Base-Base interactions energy: -319.204 where: short stacking energy: -133.148 Base-Backbone interact. energy: 0.095 local terms energy: -138.424708 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -579.257697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.257697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.257697 (E_RNA) where: Base-Base interactions energy: -347.871 where: short stacking energy: -142.061 Base-Backbone interact. energy: -0.536 local terms energy: -122.850508 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -540.598693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.598693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.398693 (E_RNA) where: Base-Base interactions energy: -309.709 where: short stacking energy: -115.277 Base-Backbone interact. energy: -0.201 local terms energy: -124.487993 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -31.998 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -484.931826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.931826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.531826 (E_RNA) where: Base-Base interactions energy: -268.183 where: short stacking energy: -99.107 Base-Backbone interact. energy: -0.550 local terms energy: -111.798857 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -648.330729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.330729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.330729 (E_RNA) where: Base-Base interactions energy: -378.503 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.103 local terms energy: -161.725536 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: -108.000 (S_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: 98 Temperature: 0.950000 Total energy: -643.152112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.152112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.952112 (E_RNA) where: Base-Base interactions energy: -377.849 where: short stacking energy: -153.402 Base-Backbone interact. energy: -0.892 local terms energy: -158.210631 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -635.640731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.640731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.240731 (E_RNA) where: Base-Base interactions energy: -377.946 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.713 local terms energy: -152.581332 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -626.531378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.531378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.531378 (E_RNA) where: Base-Base interactions energy: -369.581 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.009 local terms energy: -148.941122 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -633.885747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.885747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.885747 (E_RNA) where: Base-Base interactions energy: -378.563 where: short stacking energy: -153.494 Base-Backbone interact. energy: 0.419 local terms energy: -148.025993 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -608.229250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.229250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.229250 (E_RNA) where: Base-Base interactions energy: -352.164 where: short stacking energy: -134.171 Base-Backbone interact. energy: -0.110 local terms energy: -147.954712 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -580.064096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.064096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.664096 (E_RNA) where: Base-Base interactions energy: -328.286 where: short stacking energy: -127.911 Base-Backbone interact. energy: -0.095 local terms energy: -147.283023 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -557.479113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.479113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.079113 (E_RNA) where: Base-Base interactions energy: -324.115 where: short stacking energy: -127.497 Base-Backbone interact. energy: -0.041 local terms energy: -128.922843 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -536.431719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.431719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.031719 (E_RNA) where: Base-Base interactions energy: -317.964 where: short stacking energy: -121.952 Base-Backbone interact. energy: -0.027 local terms energy: -114.040840 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -499.975551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.975551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.775551 (E_RNA) where: Base-Base interactions energy: -276.410 where: short stacking energy: -113.853 Base-Backbone interact. energy: -0.065 local terms energy: -126.682017 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -647.983305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.983305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.783305 (E_RNA) where: Base-Base interactions energy: -374.075 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.014 local terms energy: -167.694251 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -641.915833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.915833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.515833 (E_RNA) where: Base-Base interactions energy: -370.384 where: short stacking energy: -152.458 Base-Backbone interact. energy: -0.001 local terms energy: -167.131672 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: -104.400 (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: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -639.205394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.205394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.205394 (E_RNA) where: Base-Base interactions energy: -364.518 where: short stacking energy: -149.855 Base-Backbone interact. energy: -1.239 local terms energy: -165.448009 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -625.342625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.342625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.342625 (E_RNA) where: Base-Base interactions energy: -360.864 where: short stacking energy: -140.136 Base-Backbone interact. energy: 0.418 local terms energy: -156.896681 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -622.773475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.773475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.573475 (E_RNA) where: Base-Base interactions energy: -355.136 where: short stacking energy: -152.274 Base-Backbone interact. energy: 1.004 local terms energy: -162.441752 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -601.525029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.525029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.525029 (E_RNA) where: Base-Base interactions energy: -351.374 where: short stacking energy: -130.639 Base-Backbone interact. energy: -0.090 local terms energy: -142.060995 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -592.446958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.446958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.446958 (E_RNA) where: Base-Base interactions energy: -342.328 where: short stacking energy: -138.696 Base-Backbone interact. energy: -0.003 local terms energy: -142.116206 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -531.822532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.822532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.222532 (E_RNA) where: Base-Base interactions energy: -314.222 where: short stacking energy: -105.875 Base-Backbone interact. energy: -1.809 local terms energy: -113.191568 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -24.921 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -560.248535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.248535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.048535 (E_RNA) where: Base-Base interactions energy: -320.170 where: short stacking energy: -131.262 Base-Backbone interact. energy: 2.086 local terms energy: -135.964587 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -507.515495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.515495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.515495 (E_RNA) where: Base-Base interactions energy: -282.681 where: short stacking energy: -104.126 Base-Backbone interact. energy: -0.492 local terms energy: -125.342748 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -652.754939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.754939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.554939 (E_RNA) where: Base-Base interactions energy: -369.698 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.008 local terms energy: -176.848917 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -646.712731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.712731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.712731 (E_RNA) where: Base-Base interactions energy: -378.470 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.044 local terms energy: -160.198633 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -627.586677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.586677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.386677 (E_RNA) where: Base-Base interactions energy: -366.509 where: short stacking energy: -148.911 Base-Backbone interact. energy: -0.139 local terms energy: -154.738049 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -623.033273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.033273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.433273 (E_RNA) where: Base-Base interactions energy: -359.749 where: short stacking energy: -148.009 Base-Backbone interact. energy: -0.174 local terms energy: -160.510207 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -629.815922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.815922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.415922 (E_RNA) where: Base-Base interactions energy: -369.091 where: short stacking energy: -145.896 Base-Backbone interact. energy: -0.299 local terms energy: -156.025994 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -602.729525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.729525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.729525 (E_RNA) where: Base-Base interactions energy: -356.400 where: short stacking energy: -142.747 Base-Backbone interact. energy: -0.219 local terms energy: -138.109882 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -589.970957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.970957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.770957 (E_RNA) where: Base-Base interactions energy: -339.232 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.005 local terms energy: -144.534349 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -528.011940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.011940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.611940 (E_RNA) where: Base-Base interactions energy: -301.970 where: short stacking energy: -115.599 Base-Backbone interact. energy: -0.241 local terms energy: -121.400274 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -554.429778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.429778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.629778 (E_RNA) where: Base-Base interactions energy: -327.012 where: short stacking energy: -139.462 Base-Backbone interact. energy: 0.722 local terms energy: -127.339986 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -517.248823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.248823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.248823 (E_RNA) where: Base-Base interactions energy: -316.199 where: short stacking energy: -114.131 Base-Backbone interact. energy: -0.303 local terms energy: -103.708428 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -641.331802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.331802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.331802 (E_RNA) where: Base-Base interactions energy: -381.243 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.059 local terms energy: -152.030275 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -639.589816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.589816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.389816 (E_RNA) where: Base-Base interactions energy: -374.668 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.421 local terms energy: -158.300419 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -639.172437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.172437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.572437 (E_RNA) where: Base-Base interactions energy: -373.000 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.001 local terms energy: -163.571727 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -626.130252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.130252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.130252 (E_RNA) where: Base-Base interactions energy: -365.410 where: short stacking energy: -148.191 Base-Backbone interact. energy: -0.655 local terms energy: -152.065231 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -606.474195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.474195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.474195 (E_RNA) where: Base-Base interactions energy: -351.238 where: short stacking energy: -139.648 Base-Backbone interact. energy: -0.111 local terms energy: -156.125204 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -610.696937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.696937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.696937 (E_RNA) where: Base-Base interactions energy: -354.853 where: short stacking energy: -135.039 Base-Backbone interact. energy: -0.693 local terms energy: -147.150743 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -598.540373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.540373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.540373 (E_RNA) where: Base-Base interactions energy: -335.572 where: short stacking energy: -140.976 Base-Backbone interact. energy: -0.305 local terms energy: -154.663259 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -573.514612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.514612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.314612 (E_RNA) where: Base-Base interactions energy: -327.077 where: short stacking energy: -140.656 Base-Backbone interact. energy: 0.482 local terms energy: -140.719049 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -512.001816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.001816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.801816 (E_RNA) where: Base-Base interactions energy: -278.853 where: short stacking energy: -103.087 Base-Backbone interact. energy: 0.386 local terms energy: -127.334484 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -501.548135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.548135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.548135 (E_RNA) where: Base-Base interactions energy: -296.630 where: short stacking energy: -109.971 Base-Backbone interact. energy: 0.696 local terms energy: -106.614564 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -652.905793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.905793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.905793 (E_RNA) where: Base-Base interactions energy: -382.850 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.006 local terms energy: -162.049999 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -641.785987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.785987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.585987 (E_RNA) where: Base-Base interactions energy: -390.013 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.097 local terms energy: -145.476248 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -625.578291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.578291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.578291 (E_RNA) where: Base-Base interactions energy: -359.362 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.009 local terms energy: -159.416118 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -621.065518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.065518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.665518 (E_RNA) where: Base-Base interactions energy: -376.024 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.864 local terms energy: -139.777020 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: -104.400 (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: 102 Temperature: 1.100000 Total energy: -617.173181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.173181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.973181 (E_RNA) where: Base-Base interactions energy: -372.083 where: short stacking energy: -139.826 Base-Backbone interact. energy: 0.014 local terms energy: -138.904182 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -613.120501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.120501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.720501 (E_RNA) where: Base-Base interactions energy: -351.125 where: short stacking energy: -136.402 Base-Backbone interact. energy: -0.158 local terms energy: -157.437931 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -584.922820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.922820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.922820 (E_RNA) where: Base-Base interactions energy: -340.732 where: short stacking energy: -129.218 Base-Backbone interact. energy: -0.125 local terms energy: -136.066189 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -551.926043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.926043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.526043 (E_RNA) where: Base-Base interactions energy: -313.058 where: short stacking energy: -130.775 Base-Backbone interact. energy: 0.615 local terms energy: -135.083154 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -504.100677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.100677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.100677 (E_RNA) where: Base-Base interactions energy: -285.047 where: short stacking energy: -110.257 Base-Backbone interact. energy: -1.279 local terms energy: -118.913227 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -519.646014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.646014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.046014 (E_RNA) where: Base-Base interactions energy: -295.530 where: short stacking energy: -110.229 Base-Backbone interact. energy: 2.744 local terms energy: -124.260459 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -644.505078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.505078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.305078 (E_RNA) where: Base-Base interactions energy: -382.138 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.281 local terms energy: -155.886027 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -644.282034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.282034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.082034 (E_RNA) where: Base-Base interactions energy: -387.880 where: short stacking energy: -155.822 Base-Backbone interact. energy: 0.717 local terms energy: -150.918509 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -607.273060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.273060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.673060 (E_RNA) where: Base-Base interactions energy: -345.943 where: short stacking energy: -143.773 Base-Backbone interact. energy: -0.014 local terms energy: -158.715655 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -634.647296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.647296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.247296 (E_RNA) where: Base-Base interactions energy: -371.096 where: short stacking energy: -148.655 Base-Backbone interact. energy: -0.067 local terms energy: -159.083865 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -605.312062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.312062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.112062 (E_RNA) where: Base-Base interactions energy: -347.897 where: short stacking energy: -133.658 Base-Backbone interact. energy: -0.153 local terms energy: -151.061966 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -606.144426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.144426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.144426 (E_RNA) where: Base-Base interactions energy: -348.314 where: short stacking energy: -148.279 Base-Backbone interact. energy: -0.019 local terms energy: -149.811751 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -607.004895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.004895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.604895 (E_RNA) where: Base-Base interactions energy: -355.754 where: short stacking energy: -143.250 Base-Backbone interact. energy: -0.009 local terms energy: -146.842108 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -561.021132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.021132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.021132 (E_RNA) where: Base-Base interactions energy: -327.239 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.250 local terms energy: -125.531671 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -512.094753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.094753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.094753 (E_RNA) where: Base-Base interactions energy: -300.707 where: short stacking energy: -106.849 Base-Backbone interact. energy: 1.363 local terms energy: -113.750716 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -24.396 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -526.452581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.452581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.052581 (E_RNA) where: Base-Base interactions energy: -315.227 where: short stacking energy: -127.480 Base-Backbone interact. energy: -0.467 local terms energy: -106.358264 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -648.415704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.415704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.415704 (E_RNA) where: Base-Base interactions energy: -380.472 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.019 local terms energy: -159.924691 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -650.314385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.314385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.914385 (E_RNA) where: Base-Base interactions energy: -374.692 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.209 local terms energy: -171.656761 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -619.418041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.418041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.418041 (E_RNA) where: Base-Base interactions energy: -356.983 where: short stacking energy: -145.006 Base-Backbone interact. energy: -0.796 local terms energy: -153.638392 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -629.674906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.674906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.674906 (E_RNA) where: Base-Base interactions energy: -365.295 where: short stacking energy: -149.333 Base-Backbone interact. energy: -0.001 local terms energy: -156.378436 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -588.055356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.055356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.655356 (E_RNA) where: Base-Base interactions energy: -348.232 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.056 local terms energy: -135.366906 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -606.022670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.022670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.822670 (E_RNA) where: Base-Base interactions energy: -345.309 where: short stacking energy: -139.544 Base-Backbone interact. energy: -0.060 local terms energy: -154.453784 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -603.760331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.760331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.560331 (E_RNA) where: Base-Base interactions energy: -361.278 where: short stacking energy: -147.650 Base-Backbone interact. energy: -0.002 local terms energy: -136.279984 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -569.276546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.276546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.076546 (E_RNA) where: Base-Base interactions energy: -340.195 where: short stacking energy: -130.913 Base-Backbone interact. energy: 0.088 local terms energy: -122.969203 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -534.241849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.241849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.041849 (E_RNA) where: Base-Base interactions energy: -293.815 where: short stacking energy: -108.175 Base-Backbone interact. energy: -2.667 local terms energy: -131.559785 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -487.341513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.341513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.141513 (E_RNA) where: Base-Base interactions energy: -270.018 where: short stacking energy: -103.616 Base-Backbone interact. energy: -0.489 local terms energy: -119.635078 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -647.253098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.253098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.253098 (E_RNA) where: Base-Base interactions energy: -375.485 where: short stacking energy: -149.122 Base-Backbone interact. energy: -0.084 local terms energy: -163.684205 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -645.554742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.554742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.354742 (E_RNA) where: Base-Base interactions energy: -378.969 where: short stacking energy: -150.539 Base-Backbone interact. energy: 0.082 local terms energy: -160.468072 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -631.578591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.578591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.578591 (E_RNA) where: Base-Base interactions energy: -374.805 where: short stacking energy: -152.067 Base-Backbone interact. energy: -0.071 local terms energy: -148.702651 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: -108.000 (S_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: 105 Temperature: 1.050000 Total energy: -643.955911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.955911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.755911 (E_RNA) where: Base-Base interactions energy: -373.691 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.002 local terms energy: -164.062608 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -609.402085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.402085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.402085 (E_RNA) where: Base-Base interactions energy: -347.678 where: short stacking energy: -139.735 Base-Backbone interact. energy: -0.004 local terms energy: -153.720701 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -609.966905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.966905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.966905 (E_RNA) where: Base-Base interactions energy: -364.064 where: short stacking energy: -150.365 Base-Backbone interact. energy: -0.787 local terms energy: -137.115761 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -605.395252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.395252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.395252 (E_RNA) where: Base-Base interactions energy: -357.297 where: short stacking energy: -141.102 Base-Backbone interact. energy: -0.017 local terms energy: -140.081539 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -552.734152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.734152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.134152 (E_RNA) where: Base-Base interactions energy: -335.651 where: short stacking energy: -125.073 Base-Backbone interact. energy: -0.105 local terms energy: -114.377648 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -523.353671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.353671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.353671 (E_RNA) where: Base-Base interactions energy: -302.187 where: short stacking energy: -113.577 Base-Backbone interact. energy: -0.113 local terms energy: -113.054377 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: -108.000 (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: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -491.807231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.807231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.007231 (E_RNA) where: Base-Base interactions energy: -274.122 where: short stacking energy: -104.982 Base-Backbone interact. energy: -0.583 local terms energy: -116.302816 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -648.382184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.382184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.182184 (E_RNA) where: Base-Base interactions energy: -382.885 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.004 local terms energy: -159.864729 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -656.539370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.539370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.539370 (E_RNA) where: Base-Base interactions energy: -375.658 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.239 local terms energy: -172.642165 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -635.799085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.799085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.799085 (E_RNA) where: Base-Base interactions energy: -366.906 where: short stacking energy: -150.097 Base-Backbone interact. energy: -0.047 local terms energy: -160.846643 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: -108.000 (S_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: 106 Temperature: 1.050000 Total energy: -616.669831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.669831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.469831 (E_RNA) where: Base-Base interactions energy: -361.519 where: short stacking energy: -146.829 Base-Backbone interact. energy: -0.168 local terms energy: -148.783017 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -603.050363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.050363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.050363 (E_RNA) where: Base-Base interactions energy: -339.932 where: short stacking energy: -133.536 Base-Backbone interact. energy: -0.008 local terms energy: -155.110858 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -596.611318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.611318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.211318 (E_RNA) where: Base-Base interactions energy: -341.347 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.327 local terms energy: -150.536640 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: -104.400 (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: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -596.167515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.167515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.567515 (E_RNA) where: Base-Base interactions energy: -352.768 where: short stacking energy: -140.281 Base-Backbone interact. energy: -0.000 local terms energy: -140.798904 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -580.271565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.271565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.271565 (E_RNA) where: Base-Base interactions energy: -338.012 where: short stacking energy: -134.212 Base-Backbone interact. energy: -0.911 local terms energy: -133.349261 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -535.284793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.284793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.084793 (E_RNA) where: Base-Base interactions energy: -309.209 where: short stacking energy: -124.741 Base-Backbone interact. energy: -0.515 local terms energy: -119.361157 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -501.557829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.557829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.757829 (E_RNA) where: Base-Base interactions energy: -286.442 where: short stacking energy: -108.659 Base-Backbone interact. energy: -0.410 local terms energy: -113.905772 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -646.998378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.998378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.798378 (E_RNA) where: Base-Base interactions energy: -378.894 where: short stacking energy: -156.369 Base-Backbone interact. energy: -0.754 local terms energy: -161.151346 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -641.391609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.391609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.191609 (E_RNA) where: Base-Base interactions energy: -374.093 where: short stacking energy: -153.079 Base-Backbone interact. energy: -0.206 local terms energy: -160.892605 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: -106.200 (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: 107 Temperature: 1.000000 Total energy: -639.534523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.534523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.534523 (E_RNA) where: Base-Base interactions energy: -367.054 where: short stacking energy: -156.243 Base-Backbone interact. energy: 0.073 local terms energy: -164.553190 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -627.980315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.980315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.780315 (E_RNA) where: Base-Base interactions energy: -370.053 where: short stacking energy: -146.897 Base-Backbone interact. energy: -0.064 local terms energy: -151.664196 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -603.725986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.725986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.725986 (E_RNA) where: Base-Base interactions energy: -348.893 where: short stacking energy: -145.876 Base-Backbone interact. energy: -0.280 local terms energy: -146.552818 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -609.180634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.180634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.780634 (E_RNA) where: Base-Base interactions energy: -351.499 where: short stacking energy: -137.654 Base-Backbone interact. energy: -0.056 local terms energy: -153.226525 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -591.668203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.668203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.668203 (E_RNA) where: Base-Base interactions energy: -339.514 where: short stacking energy: -140.888 Base-Backbone interact. energy: -0.233 local terms energy: -143.921330 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -604.675527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.675527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.475527 (E_RNA) where: Base-Base interactions energy: -350.147 where: short stacking energy: -139.114 Base-Backbone interact. energy: -0.045 local terms energy: -148.282950 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -538.830250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.830250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.430250 (E_RNA) where: Base-Base interactions energy: -300.640 where: short stacking energy: -119.912 Base-Backbone interact. energy: -0.577 local terms energy: -133.212706 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -538.730688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.730688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.930688 (E_RNA) where: Base-Base interactions energy: -322.882 where: short stacking energy: -113.971 Base-Backbone interact. energy: -0.438 local terms energy: -114.611166 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -647.808917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.808917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.808917 (E_RNA) where: Base-Base interactions energy: -382.221 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.083 local terms energy: -157.971170 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -643.727706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.727706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.727706 (E_RNA) where: Base-Base interactions energy: -374.843 where: short stacking energy: -151.037 Base-Backbone interact. energy: -0.300 local terms energy: -160.584021 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -632.090451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.090451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.090451 (E_RNA) where: Base-Base interactions energy: -371.869 where: short stacking energy: -139.181 Base-Backbone interact. energy: -0.381 local terms energy: -151.840363 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -632.467258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.467258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.467258 (E_RNA) where: Base-Base interactions energy: -365.073 where: short stacking energy: -149.364 Base-Backbone interact. energy: -0.580 local terms energy: -158.814814 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -616.019350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.019350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.019350 (E_RNA) where: Base-Base interactions energy: -357.470 where: short stacking energy: -143.064 Base-Backbone interact. energy: -0.015 local terms energy: -150.534828 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -598.669609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.669609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.669609 (E_RNA) where: Base-Base interactions energy: -339.102 where: short stacking energy: -133.530 Base-Backbone interact. energy: 0.338 local terms energy: -151.905009 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -613.614534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.614534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.614534 (E_RNA) where: Base-Base interactions energy: -356.566 where: short stacking energy: -142.669 Base-Backbone interact. energy: -0.019 local terms energy: -149.028929 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -600.852882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.852882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.252882 (E_RNA) where: Base-Base interactions energy: -346.501 where: short stacking energy: -139.300 Base-Backbone interact. energy: -0.102 local terms energy: -151.649942 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -551.503868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.503868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.103868 (E_RNA) where: Base-Base interactions energy: -312.522 where: short stacking energy: -113.637 Base-Backbone interact. energy: -0.384 local terms energy: -134.197095 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -505.426446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.426446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.226446 (E_RNA) where: Base-Base interactions energy: -287.640 where: short stacking energy: -103.909 Base-Backbone interact. energy: 2.925 local terms energy: -114.511363 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -639.238943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.238943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.038943 (E_RNA) where: Base-Base interactions energy: -381.941 where: short stacking energy: -144.862 Base-Backbone interact. energy: 0.022 local terms energy: -151.120083 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -641.369482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.369482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.969482 (E_RNA) where: Base-Base interactions energy: -378.255 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.001 local terms energy: -158.713865 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -628.897489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.897489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.697489 (E_RNA) where: Base-Base interactions energy: -370.072 where: short stacking energy: -134.437 Base-Backbone interact. energy: -0.303 local terms energy: -152.323348 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: -106.200 (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: 109 Temperature: 1.050000 Total energy: -631.667367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.667367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.667367 (E_RNA) where: Base-Base interactions energy: -370.164 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.141 local terms energy: -153.361833 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -606.388421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.388421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.188421 (E_RNA) where: Base-Base interactions energy: -346.725 where: short stacking energy: -139.556 Base-Backbone interact. energy: -0.052 local terms energy: -153.411714 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -596.353073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.353073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.553073 (E_RNA) where: Base-Base interactions energy: -355.689 where: short stacking energy: -140.389 Base-Backbone interact. energy: -0.366 local terms energy: -139.497974 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: -100.800 (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: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -603.919823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.919823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.919823 (E_RNA) where: Base-Base interactions energy: -350.113 where: short stacking energy: -150.384 Base-Backbone interact. energy: -0.135 local terms energy: -154.671484 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -573.893474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.893474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.693474 (E_RNA) where: Base-Base interactions energy: -331.512 where: short stacking energy: -127.328 Base-Backbone interact. energy: 0.665 local terms energy: -138.820462 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -590.456188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.456188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.256188 (E_RNA) where: Base-Base interactions energy: -339.171 where: short stacking energy: -138.673 Base-Backbone interact. energy: -0.140 local terms energy: -144.945556 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -507.227840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.227840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.827840 (E_RNA) where: Base-Base interactions energy: -287.834 where: short stacking energy: -111.825 Base-Backbone interact. energy: -0.110 local terms energy: -114.883775 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -28.515 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -650.469420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.469420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.469420 (E_RNA) where: Base-Base interactions energy: -384.041 where: short stacking energy: -155.466 Base-Backbone interact. energy: -0.209 local terms energy: -158.675486 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -632.382839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.382839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.182839 (E_RNA) where: Base-Base interactions energy: -373.153 where: short stacking energy: -151.578 Base-Backbone interact. energy: -0.070 local terms energy: -152.960024 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -618.802861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.802861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.402861 (E_RNA) where: Base-Base interactions energy: -351.045 where: short stacking energy: -148.406 Base-Backbone interact. energy: -0.215 local terms energy: -163.142802 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -620.222628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.222628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.222628 (E_RNA) where: Base-Base interactions energy: -350.521 where: short stacking energy: -129.421 Base-Backbone interact. energy: -0.761 local terms energy: -160.940726 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -612.581017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.581017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.581017 (E_RNA) where: Base-Base interactions energy: -349.949 where: short stacking energy: -141.804 Base-Backbone interact. energy: -0.597 local terms energy: -154.035167 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -616.265828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.265828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.665828 (E_RNA) where: Base-Base interactions energy: -365.048 where: short stacking energy: -147.947 Base-Backbone interact. energy: -0.005 local terms energy: -148.613178 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -599.669410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.669410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.269410 (E_RNA) where: Base-Base interactions energy: -354.910 where: short stacking energy: -144.207 Base-Backbone interact. energy: -0.090 local terms energy: -140.269730 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -566.471569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.471569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.871569 (E_RNA) where: Base-Base interactions energy: -330.377 where: short stacking energy: -130.998 Base-Backbone interact. energy: 1.372 local terms energy: -135.107612 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: -102.600 (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: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -565.438404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.438404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.838404 (E_RNA) where: Base-Base interactions energy: -335.039 where: short stacking energy: -145.446 Base-Backbone interact. energy: -0.008 local terms energy: -127.791391 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -511.234200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.234200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.834200 (E_RNA) where: Base-Base interactions energy: -293.746 where: short stacking energy: -107.471 Base-Backbone interact. energy: 0.345 local terms energy: -113.433747 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -29.603 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -656.938026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.938026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.938026 (E_RNA) where: Base-Base interactions energy: -388.660 where: short stacking energy: -153.985 Base-Backbone interact. energy: -0.421 local terms energy: -161.701694 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -633.248434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.248434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.248434 (E_RNA) where: Base-Base interactions energy: -370.446 where: short stacking energy: -140.507 Base-Backbone interact. energy: 1.075 local terms energy: -155.877357 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -629.604316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.604316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.604316 (E_RNA) where: Base-Base interactions energy: -367.462 where: short stacking energy: -149.416 Base-Backbone interact. energy: -0.280 local terms energy: -153.862522 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -626.598397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.598397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.398397 (E_RNA) where: Base-Base interactions energy: -366.959 where: short stacking energy: -147.741 Base-Backbone interact. energy: -0.384 local terms energy: -153.055270 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -618.317514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.317514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.517514 (E_RNA) where: Base-Base interactions energy: -362.093 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.027 local terms energy: -155.398419 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -602.750735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.750735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.350735 (E_RNA) where: Base-Base interactions energy: -346.099 where: short stacking energy: -143.478 Base-Backbone interact. energy: 2.016 local terms energy: -156.623529 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -601.474326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.474326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.874326 (E_RNA) where: Base-Base interactions energy: -345.606 where: short stacking energy: -130.449 Base-Backbone interact. energy: -0.415 local terms energy: -152.853667 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -547.300013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.300013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.100013 (E_RNA) where: Base-Base interactions energy: -320.972 where: short stacking energy: -130.182 Base-Backbone interact. energy: -0.703 local terms energy: -119.424648 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -577.772760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.772760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.572760 (E_RNA) where: Base-Base interactions energy: -337.013 where: short stacking energy: -137.822 Base-Backbone interact. energy: -0.130 local terms energy: -134.429356 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -515.491289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.491289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.491289 (E_RNA) where: Base-Base interactions energy: -286.723 where: short stacking energy: -109.288 Base-Backbone interact. energy: -0.208 local terms energy: -120.559901 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -653.396792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.396792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.396792 (E_RNA) where: Base-Base interactions energy: -378.433 where: short stacking energy: -152.937 Base-Backbone interact. energy: -0.028 local terms energy: -166.936011 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: -108.000 (S_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: 112 Temperature: 0.950000 Total energy: -636.654066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.654066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.454066 (E_RNA) where: Base-Base interactions energy: -385.534 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.124 local terms energy: -144.796413 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -635.495281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.495281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.495281 (E_RNA) where: Base-Base interactions energy: -377.820 where: short stacking energy: -145.551 Base-Backbone interact. energy: -0.170 local terms energy: -149.505015 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -627.209264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.209264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.009264 (E_RNA) where: Base-Base interactions energy: -370.130 where: short stacking energy: -143.287 Base-Backbone interact. energy: -0.105 local terms energy: -150.774512 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -627.796103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.796103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.396103 (E_RNA) where: Base-Base interactions energy: -371.990 where: short stacking energy: -153.626 Base-Backbone interact. energy: -1.237 local terms energy: -150.169914 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -614.080275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.080275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.080275 (E_RNA) where: Base-Base interactions energy: -345.635 where: short stacking energy: -145.250 Base-Backbone interact. energy: -0.300 local terms energy: -160.145164 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -597.170374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.170374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.970374 (E_RNA) where: Base-Base interactions energy: -346.742 where: short stacking energy: -133.902 Base-Backbone interact. energy: -0.020 local terms energy: -144.208466 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -567.701158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.701158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.701158 (E_RNA) where: Base-Base interactions energy: -325.644 where: short stacking energy: -132.121 Base-Backbone interact. energy: -0.351 local terms energy: -133.705950 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -522.008036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.008036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.008036 (E_RNA) where: Base-Base interactions energy: -295.931 where: short stacking energy: -109.093 Base-Backbone interact. energy: -0.134 local terms energy: -117.943530 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -559.265498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.265498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.865498 (E_RNA) where: Base-Base interactions energy: -321.605 where: short stacking energy: -126.415 Base-Backbone interact. energy: 0.049 local terms energy: -133.310419 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -643.472928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.472928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.272928 (E_RNA) where: Base-Base interactions energy: -372.267 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.155 local terms energy: -164.851405 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -637.851491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.851491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.851491 (E_RNA) where: Base-Base interactions energy: -376.843 where: short stacking energy: -141.785 Base-Backbone interact. energy: -0.100 local terms energy: -152.908650 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -629.363593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.363593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.163593 (E_RNA) where: Base-Base interactions energy: -378.273 where: short stacking energy: -146.323 Base-Backbone interact. energy: -0.577 local terms energy: -144.313574 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: -106.200 (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: 113 Temperature: 1.050000 Total energy: -631.851838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.851838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.851838 (E_RNA) where: Base-Base interactions energy: -365.736 where: short stacking energy: -147.808 Base-Backbone interact. energy: -0.404 local terms energy: -157.924580 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: -108.000 (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: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -638.028062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.028062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.028062 (E_RNA) where: Base-Base interactions energy: -371.018 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.026 local terms energy: -158.984382 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -604.214177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.214177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.014177 (E_RNA) where: Base-Base interactions energy: -356.596 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.601 local terms energy: -140.816800 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: -106.200 (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: 113 Temperature: 1.200000 Total energy: -602.406807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.406807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.406807 (E_RNA) where: Base-Base interactions energy: -346.666 where: short stacking energy: -134.097 Base-Backbone interact. energy: -0.019 local terms energy: -147.721562 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -576.336399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.336399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.136399 (E_RNA) where: Base-Base interactions energy: -337.237 where: short stacking energy: -141.326 Base-Backbone interact. energy: -0.043 local terms energy: -132.856832 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -519.005117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.005117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.805117 (E_RNA) where: Base-Base interactions energy: -300.569 where: short stacking energy: -117.790 Base-Backbone interact. energy: 1.909 local terms energy: -114.546935 where: bonds (distance) C4'-P energy: -10.082 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -564.147576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.147576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.747576 (E_RNA) where: Base-Base interactions energy: -320.989 where: short stacking energy: -120.770 Base-Backbone interact. energy: -0.256 local terms energy: -138.502171 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -650.520653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.520653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.320653 (E_RNA) where: Base-Base interactions energy: -383.826 where: short stacking energy: -151.451 Base-Backbone interact. energy: 0.043 local terms energy: -160.537722 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -647.793064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.793064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.793064 (E_RNA) where: Base-Base interactions energy: -375.697 where: short stacking energy: -151.771 Base-Backbone interact. energy: -0.314 local terms energy: -163.781631 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -635.859679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.859679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.859679 (E_RNA) where: Base-Base interactions energy: -367.830 where: short stacking energy: -150.876 Base-Backbone interact. energy: -0.438 local terms energy: -159.591266 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: -108.000 (S_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: 114 Temperature: 1.050000 Total energy: -628.520945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.520945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.120945 (E_RNA) where: Base-Base interactions energy: -374.968 where: short stacking energy: -145.533 Base-Backbone interact. energy: -0.235 local terms energy: -148.918275 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -621.361436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.361436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.361436 (E_RNA) where: Base-Base interactions energy: -369.220 where: short stacking energy: -148.427 Base-Backbone interact. energy: -1.068 local terms energy: -143.073763 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -607.755517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.755517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.555517 (E_RNA) where: Base-Base interactions energy: -355.671 where: short stacking energy: -141.429 Base-Backbone interact. energy: 0.114 local terms energy: -145.999130 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: -106.200 (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: 114 Temperature: 1.200000 Total energy: -592.124787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.124787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.124787 (E_RNA) where: Base-Base interactions energy: -344.047 where: short stacking energy: -138.610 Base-Backbone interact. energy: -0.444 local terms energy: -139.633105 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -555.177571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.177571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.377571 (E_RNA) where: Base-Base interactions energy: -323.897 where: short stacking energy: -128.658 Base-Backbone interact. energy: -0.047 local terms energy: -130.433970 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -562.735986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.735986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.135986 (E_RNA) where: Base-Base interactions energy: -332.203 where: short stacking energy: -130.375 Base-Backbone interact. energy: -0.419 local terms energy: -127.513587 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -521.189543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.189543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.989543 (E_RNA) where: Base-Base interactions energy: -292.458 where: short stacking energy: -111.883 Base-Backbone interact. energy: -1.919 local terms energy: -120.612699 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -646.287023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.287023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.287023 (E_RNA) where: Base-Base interactions energy: -382.622 where: short stacking energy: -151.055 Base-Backbone interact. energy: -0.417 local terms energy: -155.247807 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: -108.000 (S_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: 115 Temperature: 0.950000 Total energy: -646.275119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.275119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.875119 (E_RNA) where: Base-Base interactions energy: -376.134 where: short stacking energy: -152.454 Base-Backbone interact. energy: -0.576 local terms energy: -165.914527 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -636.966327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.966327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.766327 (E_RNA) where: Base-Base interactions energy: -373.635 where: short stacking energy: -152.478 Base-Backbone interact. energy: -0.098 local terms energy: -157.033656 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -639.207979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.207979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.007979 (E_RNA) where: Base-Base interactions energy: -369.285 where: short stacking energy: -153.959 Base-Backbone interact. energy: -0.010 local terms energy: -163.713547 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -605.953330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.953330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.153330 (E_RNA) where: Base-Base interactions energy: -355.246 where: short stacking energy: -135.858 Base-Backbone interact. energy: -0.163 local terms energy: -149.744340 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -592.089297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.089297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.889297 (E_RNA) where: Base-Base interactions energy: -339.021 where: short stacking energy: -129.558 Base-Backbone interact. energy: -0.013 local terms energy: -146.855729 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -589.862639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.862639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.262639 (E_RNA) where: Base-Base interactions energy: -340.539 where: short stacking energy: -128.858 Base-Backbone interact. energy: -0.161 local terms energy: -146.562657 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -571.920207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.920207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.920207 (E_RNA) where: Base-Base interactions energy: -334.145 where: short stacking energy: -142.196 Base-Backbone interact. energy: -1.004 local terms energy: -128.771913 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -561.309181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.309181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.909181 (E_RNA) where: Base-Base interactions energy: -329.766 where: short stacking energy: -130.219 Base-Backbone interact. energy: 1.012 local terms energy: -128.155246 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -544.633362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.633362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.033362 (E_RNA) where: Base-Base interactions energy: -318.332 where: short stacking energy: -118.257 Base-Backbone interact. energy: -0.121 local terms energy: -123.580287 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -654.368953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.368953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.168953 (E_RNA) where: Base-Base interactions energy: -383.102 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.575 local terms energy: -164.491791 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -638.192066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.192066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.192066 (E_RNA) where: Base-Base interactions energy: -372.092 where: short stacking energy: -144.680 Base-Backbone interact. energy: -0.377 local terms energy: -157.739069 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -639.833718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.833718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.833718 (E_RNA) where: Base-Base interactions energy: -375.299 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.245 local terms energy: -156.346949 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -629.086290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.086290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.086290 (E_RNA) where: Base-Base interactions energy: -361.656 where: short stacking energy: -142.686 Base-Backbone interact. energy: 1.379 local terms energy: -160.809639 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -620.325321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.325321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.325321 (E_RNA) where: Base-Base interactions energy: -362.027 where: short stacking energy: -145.735 Base-Backbone interact. energy: -0.388 local terms energy: -149.911010 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -603.047820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.047820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.847820 (E_RNA) where: Base-Base interactions energy: -351.253 where: short stacking energy: -140.261 Base-Backbone interact. energy: -0.938 local terms energy: -144.656276 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -588.575355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.575355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.375355 (E_RNA) where: Base-Base interactions energy: -352.450 where: short stacking energy: -136.096 Base-Backbone interact. energy: 0.063 local terms energy: -138.988883 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -574.612139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.612139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.212139 (E_RNA) where: Base-Base interactions energy: -330.889 where: short stacking energy: -135.805 Base-Backbone interact. energy: -0.127 local terms energy: -139.196631 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -518.368483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.368483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.968483 (E_RNA) where: Base-Base interactions energy: -289.292 where: short stacking energy: -109.990 Base-Backbone interact. energy: -0.141 local terms energy: -124.535670 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -575.296157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.296157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.296157 (E_RNA) where: Base-Base interactions energy: -326.693 where: short stacking energy: -123.312 Base-Backbone interact. energy: -0.002 local terms energy: -140.601388 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -648.089243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.089243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.889243 (E_RNA) where: Base-Base interactions energy: -377.637 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.575 local terms energy: -163.677205 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -654.551841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.551841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.351841 (E_RNA) where: Base-Base interactions energy: -385.319 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.313 local terms energy: -163.260784 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -640.172203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.172203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.172203 (E_RNA) where: Base-Base interactions energy: -370.390 where: short stacking energy: -142.333 Base-Backbone interact. energy: -0.355 local terms energy: -161.427097 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: -108.000 (S_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: 117 Temperature: 1.050000 Total energy: -634.564906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.564906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.164906 (E_RNA) where: Base-Base interactions energy: -373.555 where: short stacking energy: -143.842 Base-Backbone interact. energy: 0.648 local terms energy: -157.258084 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -620.028880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.028880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.828880 (E_RNA) where: Base-Base interactions energy: -356.892 where: short stacking energy: -139.116 Base-Backbone interact. energy: -0.330 local terms energy: -156.606545 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -618.199767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.199767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.199767 (E_RNA) where: Base-Base interactions energy: -364.366 where: short stacking energy: -139.293 Base-Backbone interact. energy: -0.013 local terms energy: -145.820526 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -588.788663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.788663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.788663 (E_RNA) where: Base-Base interactions energy: -345.281 where: short stacking energy: -135.631 Base-Backbone interact. energy: -0.007 local terms energy: -135.500982 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -589.284692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.284692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.084692 (E_RNA) where: Base-Base interactions energy: -354.616 where: short stacking energy: -126.572 Base-Backbone interact. energy: -0.313 local terms energy: -128.156367 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -501.884697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.884697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.284697 (E_RNA) where: Base-Base interactions energy: -274.561 where: short stacking energy: -111.946 Base-Backbone interact. energy: -0.088 local terms energy: -124.635376 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -559.119664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.119664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.919664 (E_RNA) where: Base-Base interactions energy: -333.770 where: short stacking energy: -128.071 Base-Backbone interact. energy: -0.187 local terms energy: -118.962196 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -663.707854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.707854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.507854 (E_RNA) where: Base-Base interactions energy: -381.328 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.041 local terms energy: -176.138561 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -630.265853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.265853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.265853 (E_RNA) where: Base-Base interactions energy: -365.622 where: short stacking energy: -149.916 Base-Backbone interact. energy: -0.413 local terms energy: -156.827013 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -634.502748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.502748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.502748 (E_RNA) where: Base-Base interactions energy: -373.675 where: short stacking energy: -149.105 Base-Backbone interact. energy: -0.219 local terms energy: -152.609516 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -621.514044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.514044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.514044 (E_RNA) where: Base-Base interactions energy: -370.912 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.084 local terms energy: -142.517993 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -616.770850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.770850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.570850 (E_RNA) where: Base-Base interactions energy: -363.313 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.003 local terms energy: -147.254743 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -616.517250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.517250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.317250 (E_RNA) where: Base-Base interactions energy: -362.689 where: short stacking energy: -144.307 Base-Backbone interact. energy: -0.925 local terms energy: -146.703781 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -586.812795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.812795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.612795 (E_RNA) where: Base-Base interactions energy: -355.972 where: short stacking energy: -137.002 Base-Backbone interact. energy: -0.212 local terms energy: -124.428693 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -581.272083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.272083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.872083 (E_RNA) where: Base-Base interactions energy: -334.298 where: short stacking energy: -140.384 Base-Backbone interact. energy: -0.006 local terms energy: -142.568090 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -562.262518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.262518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.262518 (E_RNA) where: Base-Base interactions energy: -327.243 where: short stacking energy: -132.528 Base-Backbone interact. energy: -0.266 local terms energy: -126.753281 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -517.606740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.606740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.406740 (E_RNA) where: Base-Base interactions energy: -288.967 where: short stacking energy: -113.343 Base-Backbone interact. energy: 1.187 local terms energy: -123.626725 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -656.383469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.383469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.383469 (E_RNA) where: Base-Base interactions energy: -382.625 where: short stacking energy: -157.262 Base-Backbone interact. energy: -0.577 local terms energy: -165.181051 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: -108.000 (S_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: 119 Temperature: 0.950000 Total energy: -651.182619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.182619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.182619 (E_RNA) where: Base-Base interactions energy: -392.256 where: short stacking energy: -155.668 Base-Backbone interact. energy: 0.322 local terms energy: -151.247908 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -635.353612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.353612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.153612 (E_RNA) where: Base-Base interactions energy: -372.250 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.001 local terms energy: -156.959661 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -614.616487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.616487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.616487 (E_RNA) where: Base-Base interactions energy: -363.161 where: short stacking energy: -145.273 Base-Backbone interact. energy: 0.058 local terms energy: -143.513997 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -623.770234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.770234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.770234 (E_RNA) where: Base-Base interactions energy: -360.861 where: short stacking energy: -138.116 Base-Backbone interact. energy: -0.082 local terms energy: -154.826551 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -626.377989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.377989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.377989 (E_RNA) where: Base-Base interactions energy: -362.269 where: short stacking energy: -149.550 Base-Backbone interact. energy: -0.123 local terms energy: -155.986510 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -609.336840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.336840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.536840 (E_RNA) where: Base-Base interactions energy: -361.902 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.239 local terms energy: -146.395817 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -576.823950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.823950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.823950 (E_RNA) where: Base-Base interactions energy: -338.894 where: short stacking energy: -132.833 Base-Backbone interact. energy: -0.087 local terms energy: -129.843322 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -567.283224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.283224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.283224 (E_RNA) where: Base-Base interactions energy: -316.777 where: short stacking energy: -128.697 Base-Backbone interact. energy: -0.006 local terms energy: -142.499789 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -527.102469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.102469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.702469 (E_RNA) where: Base-Base interactions energy: -301.154 where: short stacking energy: -120.081 Base-Backbone interact. energy: -0.638 local terms energy: -120.911208 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -652.430568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.430568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.230568 (E_RNA) where: Base-Base interactions energy: -387.814 where: short stacking energy: -146.349 Base-Backbone interact. energy: -0.363 local terms energy: -158.431197 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -639.049114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.049114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.849114 (E_RNA) where: Base-Base interactions energy: -378.563 where: short stacking energy: -153.279 Base-Backbone interact. energy: -0.575 local terms energy: -153.710853 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -638.785703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.785703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.785703 (E_RNA) where: Base-Base interactions energy: -376.761 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.003 local terms energy: -154.597926 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -627.784413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.784413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.784413 (E_RNA) where: Base-Base interactions energy: -354.227 where: short stacking energy: -139.497 Base-Backbone interact. energy: -0.007 local terms energy: -165.550227 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -619.696790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.696790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.496790 (E_RNA) where: Base-Base interactions energy: -364.884 where: short stacking energy: -140.953 Base-Backbone interact. energy: -0.115 local terms energy: -148.498128 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -611.134776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.134776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.134776 (E_RNA) where: Base-Base interactions energy: -365.494 where: short stacking energy: -146.432 Base-Backbone interact. energy: -0.364 local terms energy: -137.277129 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -601.484852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.484852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.884852 (E_RNA) where: Base-Base interactions energy: -360.347 where: short stacking energy: -142.550 Base-Backbone interact. energy: -0.775 local terms energy: -137.762953 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -598.025317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.025317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.625317 (E_RNA) where: Base-Base interactions energy: -344.177 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.012 local terms energy: -149.436599 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -570.454420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.454420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.454420 (E_RNA) where: Base-Base interactions energy: -323.778 where: short stacking energy: -119.008 Base-Backbone interact. energy: -0.020 local terms energy: -138.656972 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -515.503745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.503745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.103745 (E_RNA) where: Base-Base interactions energy: -290.764 where: short stacking energy: -113.249 Base-Backbone interact. energy: -0.132 local terms energy: -120.207938 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -664.692423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.692423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.692423 (E_RNA) where: Base-Base interactions energy: -391.778 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.090 local terms energy: -164.824809 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: -108.000 (S_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: 121 Temperature: 0.950000 Total energy: -638.669311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.669311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.469311 (E_RNA) where: Base-Base interactions energy: -369.922 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.041 local terms energy: -162.506356 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: -106.200 (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: 121 Temperature: 1.000000 Total energy: -627.054636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.054636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.854636 (E_RNA) where: Base-Base interactions energy: -364.480 where: short stacking energy: -151.764 Base-Backbone interact. energy: -0.299 local terms energy: -156.075366 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -630.788856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.788856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.588856 (E_RNA) where: Base-Base interactions energy: -372.861 where: short stacking energy: -155.182 Base-Backbone interact. energy: 0.385 local terms energy: -152.112416 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -614.170062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.170062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.170062 (E_RNA) where: Base-Base interactions energy: -357.346 where: short stacking energy: -140.533 Base-Backbone interact. energy: -0.190 local terms energy: -148.634694 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -618.324945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.324945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.124945 (E_RNA) where: Base-Base interactions energy: -362.100 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.059 local terms energy: -149.965750 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -601.849892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.849892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.449892 (E_RNA) where: Base-Base interactions energy: -360.315 where: short stacking energy: -145.772 Base-Backbone interact. energy: -0.017 local terms energy: -137.118479 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -600.397681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.397681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.197681 (E_RNA) where: Base-Base interactions energy: -351.811 where: short stacking energy: -136.891 Base-Backbone interact. energy: -0.017 local terms energy: -142.370455 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: -106.200 (S_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: 121 Temperature: 1.300000 Total energy: -587.138666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.138666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.938666 (E_RNA) where: Base-Base interactions energy: -332.502 where: short stacking energy: -140.415 Base-Backbone interact. energy: -0.038 local terms energy: -148.398583 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -523.850010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.850010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.450010 (E_RNA) where: Base-Base interactions energy: -284.594 where: short stacking energy: -108.569 Base-Backbone interact. energy: -0.239 local terms energy: -134.617589 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -634.345185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.345185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.345185 (E_RNA) where: Base-Base interactions energy: -368.077 where: short stacking energy: -146.494 Base-Backbone interact. energy: -0.070 local terms energy: -158.198871 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: -108.000 (S_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: 122 Temperature: 0.950000 Total energy: -638.251566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.251566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.251566 (E_RNA) where: Base-Base interactions energy: -380.629 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.090 local terms energy: -151.740357 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -633.080894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.080894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.880894 (E_RNA) where: Base-Base interactions energy: -363.832 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.576 local terms energy: -162.472809 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -614.637483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.637483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.637483 (E_RNA) where: Base-Base interactions energy: -352.900 where: short stacking energy: -143.599 Base-Backbone interact. energy: -0.157 local terms energy: -153.580648 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -605.157699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.157699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.957699 (E_RNA) where: Base-Base interactions energy: -348.712 where: short stacking energy: -140.470 Base-Backbone interact. energy: 1.129 local terms energy: -151.374124 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -609.759335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.759335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.759335 (E_RNA) where: Base-Base interactions energy: -354.638 where: short stacking energy: -144.892 Base-Backbone interact. energy: -0.214 local terms energy: -146.906561 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -590.836861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.836861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.636861 (E_RNA) where: Base-Base interactions energy: -347.610 where: short stacking energy: -142.048 Base-Backbone interact. energy: 2.251 local terms energy: -139.277940 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -579.345373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.345373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.945373 (E_RNA) where: Base-Base interactions energy: -348.421 where: short stacking energy: -137.886 Base-Backbone interact. energy: 0.118 local terms energy: -126.642067 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -596.787153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.787153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.587153 (E_RNA) where: Base-Base interactions energy: -340.827 where: short stacking energy: -145.079 Base-Backbone interact. energy: -0.209 local terms energy: -149.551109 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -521.565492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.565492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.565492 (E_RNA) where: Base-Base interactions energy: -295.882 where: short stacking energy: -107.126 Base-Backbone interact. energy: -0.901 local terms energy: -116.781736 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -649.023123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.023123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.823123 (E_RNA) where: Base-Base interactions energy: -385.207 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.030 local terms energy: -157.586537 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -636.674022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.674022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.474022 (E_RNA) where: Base-Base interactions energy: -376.050 where: short stacking energy: -140.773 Base-Backbone interact. energy: 0.667 local terms energy: -155.973074 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -629.252441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.252441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.052441 (E_RNA) where: Base-Base interactions energy: -360.616 where: short stacking energy: -150.842 Base-Backbone interact. energy: -0.143 local terms energy: -162.293731 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -617.862987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.862987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.862987 (E_RNA) where: Base-Base interactions energy: -351.913 where: short stacking energy: -136.035 Base-Backbone interact. energy: -0.674 local terms energy: -157.276009 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -615.610632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.610632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.410632 (E_RNA) where: Base-Base interactions energy: -361.401 where: short stacking energy: -143.750 Base-Backbone interact. energy: -0.002 local terms energy: -148.008444 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -608.671408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.671408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.671408 (E_RNA) where: Base-Base interactions energy: -362.477 where: short stacking energy: -145.304 Base-Backbone interact. energy: 0.564 local terms energy: -138.758738 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -593.657705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.657705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.657705 (E_RNA) where: Base-Base interactions energy: -353.764 where: short stacking energy: -140.378 Base-Backbone interact. energy: -0.202 local terms energy: -131.691694 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -572.803753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.803753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.403753 (E_RNA) where: Base-Base interactions energy: -327.169 where: short stacking energy: -131.638 Base-Backbone interact. energy: -0.306 local terms energy: -140.928680 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -575.855915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.855915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.655915 (E_RNA) where: Base-Base interactions energy: -342.615 where: short stacking energy: -131.134 Base-Backbone interact. energy: -0.141 local terms energy: -126.900090 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -515.822631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.822631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.622631 (E_RNA) where: Base-Base interactions energy: -293.968 where: short stacking energy: -112.022 Base-Backbone interact. energy: -0.563 local terms energy: -115.091611 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -649.340494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.340494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.940494 (E_RNA) where: Base-Base interactions energy: -378.538 where: short stacking energy: -152.278 Base-Backbone interact. energy: -0.886 local terms energy: -167.772342 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -644.596543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.596543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.196543 (E_RNA) where: Base-Base interactions energy: -375.006 where: short stacking energy: -147.282 Base-Backbone interact. energy: -0.697 local terms energy: -164.493630 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: -104.400 (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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -631.530901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.530901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.330901 (E_RNA) where: Base-Base interactions energy: -374.481 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.012 local terms energy: -159.838231 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -629.936677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.936677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.736677 (E_RNA) where: Base-Base interactions energy: -378.136 where: short stacking energy: -156.590 Base-Backbone interact. energy: -0.405 local terms energy: -145.195620 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -620.060691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.060691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.860691 (E_RNA) where: Base-Base interactions energy: -375.609 where: short stacking energy: -139.852 Base-Backbone interact. energy: 0.312 local terms energy: -138.563020 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -603.017463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.017463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.017463 (E_RNA) where: Base-Base interactions energy: -350.927 where: short stacking energy: -136.765 Base-Backbone interact. energy: -0.003 local terms energy: -144.087538 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -595.069949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.069949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.869949 (E_RNA) where: Base-Base interactions energy: -353.499 where: short stacking energy: -143.802 Base-Backbone interact. energy: -0.002 local terms energy: -135.368577 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -591.035747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.035747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.835747 (E_RNA) where: Base-Base interactions energy: -338.257 where: short stacking energy: -147.515 Base-Backbone interact. energy: -0.105 local terms energy: -146.473161 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -568.511077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.511077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.511077 (E_RNA) where: Base-Base interactions energy: -332.070 where: short stacking energy: -139.343 Base-Backbone interact. energy: 1.642 local terms energy: -130.082984 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -510.347617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.347617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.947617 (E_RNA) where: Base-Base interactions energy: -281.778 where: short stacking energy: -102.748 Base-Backbone interact. energy: -0.162 local terms energy: -124.007410 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -639.549720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.549720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.349720 (E_RNA) where: Base-Base interactions energy: -374.380 where: short stacking energy: -148.503 Base-Backbone interact. energy: -0.735 local terms energy: -158.233769 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -636.425435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.425435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.425435 (E_RNA) where: Base-Base interactions energy: -359.902 where: short stacking energy: -146.503 Base-Backbone interact. energy: 0.932 local terms energy: -169.455363 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -628.225804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.225804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.025804 (E_RNA) where: Base-Base interactions energy: -363.851 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.392 local terms energy: -157.782931 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -616.831821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.831821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.831821 (E_RNA) where: Base-Base interactions energy: -370.875 where: short stacking energy: -143.147 Base-Backbone interact. energy: -0.074 local terms energy: -137.882707 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -627.374869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.374869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.774869 (E_RNA) where: Base-Base interactions energy: -374.388 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.246 local terms energy: -150.141143 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: -102.600 (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: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -610.543578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.543578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.343578 (E_RNA) where: Base-Base interactions energy: -352.434 where: short stacking energy: -143.319 Base-Backbone interact. energy: -0.488 local terms energy: -151.421589 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -600.939937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.939937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.739937 (E_RNA) where: Base-Base interactions energy: -354.864 where: short stacking energy: -153.063 Base-Backbone interact. energy: -0.017 local terms energy: -139.859205 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -595.894171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.894171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.894171 (E_RNA) where: Base-Base interactions energy: -337.655 where: short stacking energy: -138.215 Base-Backbone interact. energy: -0.281 local terms energy: -149.958969 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -581.512581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.512581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.112581 (E_RNA) where: Base-Base interactions energy: -320.675 where: short stacking energy: -130.953 Base-Backbone interact. energy: -0.205 local terms energy: -156.232924 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -524.279575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.279575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.079575 (E_RNA) where: Base-Base interactions energy: -301.344 where: short stacking energy: -104.645 Base-Backbone interact. energy: -0.090 local terms energy: -116.646337 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -647.840715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.840715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.840715 (E_RNA) where: Base-Base interactions energy: -381.619 where: short stacking energy: -151.331 Base-Backbone interact. energy: -1.045 local terms energy: -157.176915 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -652.691304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.691304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.691304 (E_RNA) where: Base-Base interactions energy: -376.072 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.190 local terms energy: -168.428754 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -626.844468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.844468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.644468 (E_RNA) where: Base-Base interactions energy: -371.025 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.086 local terms energy: -149.532927 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: -106.200 (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: 126 Temperature: 1.050000 Total energy: -630.475797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.475797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.075797 (E_RNA) where: Base-Base interactions energy: -364.800 where: short stacking energy: -149.284 Base-Backbone interact. energy: -0.721 local terms energy: -160.554761 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: -104.400 (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: 126 Temperature: 1.100000 Total energy: -623.683197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.683197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.483197 (E_RNA) where: Base-Base interactions energy: -362.660 where: short stacking energy: -149.445 Base-Backbone interact. energy: -0.289 local terms energy: -163.533636 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -618.500051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.500051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.100051 (E_RNA) where: Base-Base interactions energy: -368.764 where: short stacking energy: -145.686 Base-Backbone interact. energy: -0.127 local terms energy: -145.208564 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -605.643245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.643245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.643245 (E_RNA) where: Base-Base interactions energy: -362.390 where: short stacking energy: -148.946 Base-Backbone interact. energy: 1.612 local terms energy: -136.865739 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -605.275498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.275498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.275498 (E_RNA) where: Base-Base interactions energy: -353.034 where: short stacking energy: -139.793 Base-Backbone interact. energy: -0.614 local terms energy: -143.627233 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -514.322172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.322172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.122172 (E_RNA) where: Base-Base interactions energy: -301.147 where: short stacking energy: -123.415 Base-Backbone interact. energy: -0.008 local terms energy: -106.966419 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -555.590989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.590989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.190989 (E_RNA) where: Base-Base interactions energy: -318.167 where: short stacking energy: -123.722 Base-Backbone interact. energy: -0.088 local terms energy: -132.935237 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -654.847422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.847422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.447422 (E_RNA) where: Base-Base interactions energy: -394.008 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.231 local terms energy: -156.208278 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -643.913252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.913252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.713252 (E_RNA) where: Base-Base interactions energy: -376.374 where: short stacking energy: -146.261 Base-Backbone interact. energy: -0.055 local terms energy: -161.284405 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -639.311316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.311316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.311316 (E_RNA) where: Base-Base interactions energy: -376.028 where: short stacking energy: -158.090 Base-Backbone interact. energy: -0.165 local terms energy: -155.118517 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: -108.000 (S_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: -631.898334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.898334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.698334 (E_RNA) where: Base-Base interactions energy: -364.158 where: short stacking energy: -149.463 Base-Backbone interact. energy: -0.084 local terms energy: -161.456160 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -620.756294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.756294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.756294 (E_RNA) where: Base-Base interactions energy: -358.236 where: short stacking energy: -142.110 Base-Backbone interact. energy: -0.567 local terms energy: -153.954035 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -597.522790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.522790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.322790 (E_RNA) where: Base-Base interactions energy: -346.312 where: short stacking energy: -136.849 Base-Backbone interact. energy: -0.075 local terms energy: -144.936565 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -607.837336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.837336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.237336 (E_RNA) where: Base-Base interactions energy: -348.747 where: short stacking energy: -150.788 Base-Backbone interact. energy: -0.163 local terms energy: -156.327666 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -595.395399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.395399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.395399 (E_RNA) where: Base-Base interactions energy: -352.313 where: short stacking energy: -148.693 Base-Backbone interact. energy: -0.436 local terms energy: -135.763664 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -522.662021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.662021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.662021 (E_RNA) where: Base-Base interactions energy: -300.939 where: short stacking energy: -111.343 Base-Backbone interact. energy: -1.094 local terms energy: -112.629272 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: -108.000 (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: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -551.224697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.224697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.024697 (E_RNA) where: Base-Base interactions energy: -322.657 where: short stacking energy: -128.955 Base-Backbone interact. energy: -2.217 local terms energy: -129.150697 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -650.294702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.294702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.294702 (E_RNA) where: Base-Base interactions energy: -384.103 where: short stacking energy: -148.359 Base-Backbone interact. energy: -0.144 local terms energy: -158.047754 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -617.457948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.457948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.457948 (E_RNA) where: Base-Base interactions energy: -355.122 where: short stacking energy: -130.948 Base-Backbone interact. energy: -0.237 local terms energy: -154.098897 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -630.905647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.905647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.905647 (E_RNA) where: Base-Base interactions energy: -368.643 where: short stacking energy: -142.183 Base-Backbone interact. energy: -0.008 local terms energy: -154.254913 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: -108.000 (S_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: 128 Temperature: 1.050000 Total energy: -618.482060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.482060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.882060 (E_RNA) where: Base-Base interactions energy: -365.355 where: short stacking energy: -138.155 Base-Backbone interact. energy: -0.623 local terms energy: -149.903125 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: -102.600 (S_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: 128 Temperature: 1.100000 Total energy: -614.163768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.163768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.563768 (E_RNA) where: Base-Base interactions energy: -356.973 where: short stacking energy: -147.181 Base-Backbone interact. energy: 2.435 local terms energy: -157.024874 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: -102.600 (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: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -605.066651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.066651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.866651 (E_RNA) where: Base-Base interactions energy: -347.814 where: short stacking energy: -145.554 Base-Backbone interact. energy: -0.105 local terms energy: -150.946988 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -604.536905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.536905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.536905 (E_RNA) where: Base-Base interactions energy: -349.784 where: short stacking energy: -139.010 Base-Backbone interact. energy: -0.373 local terms energy: -146.379290 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -608.107232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.107232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.307232 (E_RNA) where: Base-Base interactions energy: -351.616 where: short stacking energy: -145.245 Base-Backbone interact. energy: -0.585 local terms energy: -155.106191 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -569.042325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.042325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.842325 (E_RNA) where: Base-Base interactions energy: -321.749 where: short stacking energy: -129.418 Base-Backbone interact. energy: -0.134 local terms energy: -140.959977 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -498.021310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.021310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.421310 (E_RNA) where: Base-Base interactions energy: -270.409 where: short stacking energy: -106.655 Base-Backbone interact. energy: -0.852 local terms energy: -124.160694 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -643.210152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.210152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.210152 (E_RNA) where: Base-Base interactions energy: -379.211 where: short stacking energy: -147.918 Base-Backbone interact. energy: -0.058 local terms energy: -155.940546 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -643.942751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.942751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.542751 (E_RNA) where: Base-Base interactions energy: -382.505 where: short stacking energy: -150.902 Base-Backbone interact. energy: -0.005 local terms energy: -157.032981 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -615.496238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.496238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.096238 (E_RNA) where: Base-Base interactions energy: -368.586 where: short stacking energy: -142.790 Base-Backbone interact. energy: 2.136 local terms energy: -144.645859 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -631.069674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.069674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.069674 (E_RNA) where: Base-Base interactions energy: -368.093 where: short stacking energy: -141.177 Base-Backbone interact. energy: -0.827 local terms energy: -154.149729 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -624.003149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.003149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.803149 (E_RNA) where: Base-Base interactions energy: -373.778 where: short stacking energy: -152.028 Base-Backbone interact. energy: -0.102 local terms energy: -143.923803 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -621.210153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.210153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.010153 (E_RNA) where: Base-Base interactions energy: -384.170 where: short stacking energy: -146.257 Base-Backbone interact. energy: -0.005 local terms energy: -130.835543 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -606.626599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.626599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.426599 (E_RNA) where: Base-Base interactions energy: -354.815 where: short stacking energy: -149.681 Base-Backbone interact. energy: -0.117 local terms energy: -146.364827 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -578.980499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.980499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.980499 (E_RNA) where: Base-Base interactions energy: -339.173 where: short stacking energy: -132.893 Base-Backbone interact. energy: -0.107 local terms energy: -132.758947 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -576.770381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.770381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.370381 (E_RNA) where: Base-Base interactions energy: -339.231 where: short stacking energy: -134.284 Base-Backbone interact. energy: -0.714 local terms energy: -132.425030 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -504.808625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.808625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.808625 (E_RNA) where: Base-Base interactions energy: -290.475 where: short stacking energy: -104.771 Base-Backbone interact. energy: -1.018 local terms energy: -115.164784 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -25.270 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -650.805624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.805624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.805624 (E_RNA) where: Base-Base interactions energy: -378.470 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.003 local terms energy: -164.332896 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: -108.000 (S_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: 130 Temperature: 0.950000 Total energy: -638.632394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.632394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.432394 (E_RNA) where: Base-Base interactions energy: -374.506 where: short stacking energy: -148.730 Base-Backbone interact. energy: -0.947 local terms energy: -158.434835 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -628.024961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.024961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.024961 (E_RNA) where: Base-Base interactions energy: -361.568 where: short stacking energy: -148.881 Base-Backbone interact. energy: 0.239 local terms energy: -158.696815 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -618.950139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.950139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.750139 (E_RNA) where: Base-Base interactions energy: -358.723 where: short stacking energy: -143.701 Base-Backbone interact. energy: -0.132 local terms energy: -153.895622 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -618.474904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.474904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.474904 (E_RNA) where: Base-Base interactions energy: -365.961 where: short stacking energy: -143.982 Base-Backbone interact. energy: -0.653 local terms energy: -143.861641 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -597.954681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.954681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.954681 (E_RNA) where: Base-Base interactions energy: -350.106 where: short stacking energy: -146.717 Base-Backbone interact. energy: -0.575 local terms energy: -139.273391 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -600.429835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.429835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.429835 (E_RNA) where: Base-Base interactions energy: -356.324 where: short stacking energy: -138.883 Base-Backbone interact. energy: -0.079 local terms energy: -136.026823 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -589.429796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.429796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.029796 (E_RNA) where: Base-Base interactions energy: -343.976 where: short stacking energy: -143.435 Base-Backbone interact. energy: -1.264 local terms energy: -139.789680 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -557.310071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.310071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.510071 (E_RNA) where: Base-Base interactions energy: -321.875 where: short stacking energy: -123.330 Base-Backbone interact. energy: -0.340 local terms energy: -134.295539 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: -100.800 (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: 130 Temperature: 1.350000 Total energy: -528.773973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.773973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.373973 (E_RNA) where: Base-Base interactions energy: -301.681 where: short stacking energy: -117.365 Base-Backbone interact. energy: 0.945 local terms energy: -123.637646 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -653.694519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.694519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.494519 (E_RNA) where: Base-Base interactions energy: -370.324 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.838 local terms energy: -176.332728 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -640.754785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.754785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.754785 (E_RNA) where: Base-Base interactions energy: -375.366 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.828 local terms energy: -156.560879 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -633.595007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.595007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.995007 (E_RNA) where: Base-Base interactions energy: -365.633 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.378 local terms energy: -164.983917 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -628.580933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.580933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.580933 (E_RNA) where: Base-Base interactions energy: -378.077 where: short stacking energy: -142.879 Base-Backbone interact. energy: -1.315 local terms energy: -141.189165 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -608.089813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.089813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.889813 (E_RNA) where: Base-Base interactions energy: -347.396 where: short stacking energy: -140.722 Base-Backbone interact. energy: -0.163 local terms energy: -154.330932 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -600.437032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.437032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.237032 (E_RNA) where: Base-Base interactions energy: -347.863 where: short stacking energy: -144.775 Base-Backbone interact. energy: -0.003 local terms energy: -146.371009 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: -106.200 (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: 131 Temperature: 1.200000 Total energy: -599.385108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.385108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.385108 (E_RNA) where: Base-Base interactions energy: -350.424 where: short stacking energy: -140.195 Base-Backbone interact. energy: -0.020 local terms energy: -140.941116 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -570.410698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.410698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.010698 (E_RNA) where: Base-Base interactions energy: -333.304 where: short stacking energy: -137.947 Base-Backbone interact. energy: -0.260 local terms energy: -132.447449 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -574.376256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.376256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.776256 (E_RNA) where: Base-Base interactions energy: -340.165 where: short stacking energy: -128.022 Base-Backbone interact. energy: 1.298 local terms energy: -133.909038 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -516.958617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.958617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.958617 (E_RNA) where: Base-Base interactions energy: -301.883 where: short stacking energy: -113.599 Base-Backbone interact. energy: -0.466 local terms energy: -106.609329 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -650.298642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.298642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.298642 (E_RNA) where: Base-Base interactions energy: -385.708 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.020 local terms energy: -156.570843 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -646.157818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.157818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.157818 (E_RNA) where: Base-Base interactions energy: -382.801 where: short stacking energy: -154.865 Base-Backbone interact. energy: -0.005 local terms energy: -155.735215 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -633.822062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.822062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.822062 (E_RNA) where: Base-Base interactions energy: -370.730 where: short stacking energy: -149.125 Base-Backbone interact. energy: -0.098 local terms energy: -154.993863 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -633.629479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.629479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.629479 (E_RNA) where: Base-Base interactions energy: -372.794 where: short stacking energy: -144.645 Base-Backbone interact. energy: -0.005 local terms energy: -152.829897 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -618.007824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.007824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.007824 (E_RNA) where: Base-Base interactions energy: -357.781 where: short stacking energy: -142.708 Base-Backbone interact. energy: -0.620 local terms energy: -151.606536 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -616.696193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.696193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.496193 (E_RNA) where: Base-Base interactions energy: -352.128 where: short stacking energy: -143.984 Base-Backbone interact. energy: -0.280 local terms energy: -158.088296 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -573.874399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.874399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.274399 (E_RNA) where: Base-Base interactions energy: -327.569 where: short stacking energy: -131.303 Base-Backbone interact. energy: -0.110 local terms energy: -143.595009 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -598.853865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.853865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.853865 (E_RNA) where: Base-Base interactions energy: -350.389 where: short stacking energy: -139.600 Base-Backbone interact. energy: -0.697 local terms energy: -139.767842 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -579.106652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.106652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.906652 (E_RNA) where: Base-Base interactions energy: -343.779 where: short stacking energy: -145.591 Base-Backbone interact. energy: 0.378 local terms energy: -129.505718 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -519.260658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.260658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.460658 (E_RNA) where: Base-Base interactions energy: -312.360 where: short stacking energy: -110.128 Base-Backbone interact. energy: -0.061 local terms energy: -106.893648 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -642.178162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.178162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.178162 (E_RNA) where: Base-Base interactions energy: -373.530 where: short stacking energy: -150.790 Base-Backbone interact. energy: -0.459 local terms energy: -160.188954 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -657.479488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.479488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.479488 (E_RNA) where: Base-Base interactions energy: -381.944 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.156 local terms energy: -167.669233 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -627.722638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.722638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.122638 (E_RNA) where: Base-Base interactions energy: -363.165 where: short stacking energy: -143.750 Base-Backbone interact. energy: -0.062 local terms energy: -161.895321 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -615.204004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.204004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.204004 (E_RNA) where: Base-Base interactions energy: -358.687 where: short stacking energy: -149.260 Base-Backbone interact. energy: -0.001 local terms energy: -148.516226 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -628.993433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.993433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.793433 (E_RNA) where: Base-Base interactions energy: -367.308 where: short stacking energy: -142.388 Base-Backbone interact. energy: -0.390 local terms energy: -155.095415 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -590.212107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.212107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.412107 (E_RNA) where: Base-Base interactions energy: -350.201 where: short stacking energy: -135.869 Base-Backbone interact. energy: -0.275 local terms energy: -138.935693 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: -100.800 (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: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -601.267264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.267264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.067264 (E_RNA) where: Base-Base interactions energy: -355.220 where: short stacking energy: -143.586 Base-Backbone interact. energy: -0.127 local terms energy: -139.720479 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -601.740565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.740565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.540565 (E_RNA) where: Base-Base interactions energy: -345.809 where: short stacking energy: -143.788 Base-Backbone interact. energy: -0.127 local terms energy: -149.604773 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -586.026800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.026800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.626800 (E_RNA) where: Base-Base interactions energy: -332.616 where: short stacking energy: -141.306 Base-Backbone interact. energy: -0.173 local terms energy: -149.253046 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -524.876904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.876904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.476904 (E_RNA) where: Base-Base interactions energy: -294.431 where: short stacking energy: -114.768 Base-Backbone interact. energy: -0.132 local terms energy: -130.771498 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.857 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -653.734511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.734511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.734511 (E_RNA) where: Base-Base interactions energy: -379.464 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.015 local terms energy: -166.255025 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: -108.000 (S_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: 134 Temperature: 0.950000 Total energy: -646.420718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.420718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.220718 (E_RNA) where: Base-Base interactions energy: -374.351 where: short stacking energy: -144.504 Base-Backbone interact. energy: -0.093 local terms energy: -166.308588 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -628.930121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.930121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.930121 (E_RNA) where: Base-Base interactions energy: -361.444 where: short stacking energy: -142.795 Base-Backbone interact. energy: -1.070 local terms energy: -158.416640 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -625.495083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.495083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.495083 (E_RNA) where: Base-Base interactions energy: -372.906 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.107 local terms energy: -144.664837 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -619.152485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.152485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.752485 (E_RNA) where: Base-Base interactions energy: -360.337 where: short stacking energy: -144.435 Base-Backbone interact. energy: 0.642 local terms energy: -155.057277 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -589.996038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.996038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.996038 (E_RNA) where: Base-Base interactions energy: -332.999 where: short stacking energy: -135.937 Base-Backbone interact. energy: -0.041 local terms energy: -148.956141 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -591.539166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.539166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.939166 (E_RNA) where: Base-Base interactions energy: -344.710 where: short stacking energy: -134.363 Base-Backbone interact. energy: -0.036 local terms energy: -144.193458 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -596.905922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.905922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.905922 (E_RNA) where: Base-Base interactions energy: -346.232 where: short stacking energy: -138.649 Base-Backbone interact. energy: -0.002 local terms energy: -142.671970 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -569.870116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.870116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.470116 (E_RNA) where: Base-Base interactions energy: -329.433 where: short stacking energy: -136.925 Base-Backbone interact. energy: 0.232 local terms energy: -136.709545 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -508.406534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.406534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.606534 (E_RNA) where: Base-Base interactions energy: -296.629 where: short stacking energy: -112.641 Base-Backbone interact. energy: -1.168 local terms energy: -110.637864 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -656.555578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.555578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.355578 (E_RNA) where: Base-Base interactions energy: -384.102 where: short stacking energy: -155.162 Base-Backbone interact. energy: -0.138 local terms energy: -166.115816 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -632.966045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.966045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.566045 (E_RNA) where: Base-Base interactions energy: -372.815 where: short stacking energy: -147.851 Base-Backbone interact. energy: -0.453 local terms energy: -155.297318 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -633.712946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.712946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.712946 (E_RNA) where: Base-Base interactions energy: -384.488 where: short stacking energy: -146.125 Base-Backbone interact. energy: -0.374 local terms energy: -140.850503 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -639.767784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.767784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.767784 (E_RNA) where: Base-Base interactions energy: -375.949 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.211 local terms energy: -155.607241 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -613.661142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.661142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.661142 (E_RNA) where: Base-Base interactions energy: -369.528 where: short stacking energy: -143.615 Base-Backbone interact. energy: -0.200 local terms energy: -136.347824 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -610.268624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.268624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.268624 (E_RNA) where: Base-Base interactions energy: -358.958 where: short stacking energy: -133.537 Base-Backbone interact. energy: -0.140 local terms energy: -143.169870 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -594.615261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.615261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.615261 (E_RNA) where: Base-Base interactions energy: -338.612 where: short stacking energy: -140.650 Base-Backbone interact. energy: -0.067 local terms energy: -147.936299 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -591.637637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.637637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.437637 (E_RNA) where: Base-Base interactions energy: -350.943 where: short stacking energy: -133.175 Base-Backbone interact. energy: -0.086 local terms energy: -134.407807 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -568.321870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.321870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.121870 (E_RNA) where: Base-Base interactions energy: -327.306 where: short stacking energy: -135.448 Base-Backbone interact. energy: -0.183 local terms energy: -134.633370 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -504.691779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.691779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.291779 (E_RNA) where: Base-Base interactions energy: -282.336 where: short stacking energy: -108.240 Base-Backbone interact. energy: 2.012 local terms energy: -133.748455 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.780 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -653.381119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.381119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.381119 (E_RNA) where: Base-Base interactions energy: -382.036 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.016 local terms energy: -163.329261 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: -108.000 (S_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: 136 Temperature: 0.950000 Total energy: -628.091570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.091570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.091570 (E_RNA) where: Base-Base interactions energy: -368.498 where: short stacking energy: -137.181 Base-Backbone interact. energy: -1.001 local terms energy: -150.645386 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: -108.000 (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: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -645.181948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.181948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.981948 (E_RNA) where: Base-Base interactions energy: -381.272 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.042 local terms energy: -157.667965 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -627.154425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.154425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.954425 (E_RNA) where: Base-Base interactions energy: -367.804 where: short stacking energy: -142.782 Base-Backbone interact. energy: -0.135 local terms energy: -153.015640 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -620.737300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.737300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.737300 (E_RNA) where: Base-Base interactions energy: -364.580 where: short stacking energy: -148.388 Base-Backbone interact. energy: -0.003 local terms energy: -148.154639 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -585.323702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.323702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.123702 (E_RNA) where: Base-Base interactions energy: -333.598 where: short stacking energy: -146.816 Base-Backbone interact. energy: -0.003 local terms energy: -145.522968 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -586.589987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.589987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.389987 (E_RNA) where: Base-Base interactions energy: -364.137 where: short stacking energy: -148.860 Base-Backbone interact. energy: 1.672 local terms energy: -117.924697 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -588.688944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.688944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.688944 (E_RNA) where: Base-Base interactions energy: -355.332 where: short stacking energy: -143.481 Base-Backbone interact. energy: -0.009 local terms energy: -125.348571 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -578.290652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.290652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.890652 (E_RNA) where: Base-Base interactions energy: -337.141 where: short stacking energy: -134.151 Base-Backbone interact. energy: -0.047 local terms energy: -136.703358 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -520.446586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.446586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.246586 (E_RNA) where: Base-Base interactions energy: -305.409 where: short stacking energy: -117.616 Base-Backbone interact. energy: -0.195 local terms energy: -108.786384 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -659.510398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.510398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.510398 (E_RNA) where: Base-Base interactions energy: -384.677 where: short stacking energy: -154.919 Base-Backbone interact. energy: -0.910 local terms energy: -165.923178 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -639.197435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.197435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.797435 (E_RNA) where: Base-Base interactions energy: -385.049 where: short stacking energy: -146.859 Base-Backbone interact. energy: -0.044 local terms energy: -152.086796 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -629.695657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.695657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.695657 (E_RNA) where: Base-Base interactions energy: -354.882 where: short stacking energy: -147.608 Base-Backbone interact. energy: -0.043 local terms energy: -166.771007 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: -108.000 (S_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: 137 Temperature: 1.050000 Total energy: -635.678870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.678870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.678870 (E_RNA) where: Base-Base interactions energy: -369.473 where: short stacking energy: -135.139 Base-Backbone interact. energy: -0.413 local terms energy: -159.448947 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -612.223253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.223253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.223253 (E_RNA) where: Base-Base interactions energy: -352.844 where: short stacking energy: -141.259 Base-Backbone interact. energy: -0.008 local terms energy: -151.370787 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -592.059271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.059271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.859271 (E_RNA) where: Base-Base interactions energy: -346.448 where: short stacking energy: -132.030 Base-Backbone interact. energy: -0.804 local terms energy: -138.606683 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -587.603241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.603241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.403241 (E_RNA) where: Base-Base interactions energy: -332.243 where: short stacking energy: -130.154 Base-Backbone interact. energy: -0.096 local terms energy: -149.064082 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -583.540148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.540148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.540148 (E_RNA) where: Base-Base interactions energy: -344.570 where: short stacking energy: -134.452 Base-Backbone interact. energy: -0.244 local terms energy: -130.726480 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -575.508933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.508933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.908933 (E_RNA) where: Base-Base interactions energy: -340.671 where: short stacking energy: -135.353 Base-Backbone interact. energy: -0.070 local terms energy: -132.167633 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -540.219978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.219978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.619978 (E_RNA) where: Base-Base interactions energy: -312.508 where: short stacking energy: -122.800 Base-Backbone interact. energy: 0.309 local terms energy: -125.629153 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -662.550023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.550023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.550023 (E_RNA) where: Base-Base interactions energy: -384.641 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.280 local terms energy: -169.628347 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -642.093360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.093360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.093360 (E_RNA) where: Base-Base interactions energy: -373.711 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.326 local terms energy: -160.056265 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -645.994430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.994430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.594430 (E_RNA) where: Base-Base interactions energy: -382.401 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.005 local terms energy: -159.189112 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -625.935953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.935953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.735953 (E_RNA) where: Base-Base interactions energy: -368.156 where: short stacking energy: -134.419 Base-Backbone interact. energy: -0.211 local terms energy: -151.368809 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -605.958653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.958653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.958653 (E_RNA) where: Base-Base interactions energy: -352.234 where: short stacking energy: -138.026 Base-Backbone interact. energy: -0.312 local terms energy: -145.413215 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -598.241199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.241199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.841199 (E_RNA) where: Base-Base interactions energy: -348.177 where: short stacking energy: -148.546 Base-Backbone interact. energy: 0.373 local terms energy: -146.037395 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -576.750331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.750331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.150331 (E_RNA) where: Base-Base interactions energy: -338.870 where: short stacking energy: -132.839 Base-Backbone interact. energy: 0.096 local terms energy: -135.376287 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -581.968917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.968917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.168917 (E_RNA) where: Base-Base interactions energy: -341.730 where: short stacking energy: -140.215 Base-Backbone interact. energy: -0.006 local terms energy: -139.433102 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -568.531153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.531153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.131153 (E_RNA) where: Base-Base interactions energy: -332.665 where: short stacking energy: -139.249 Base-Backbone interact. energy: -0.162 local terms energy: -131.303688 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -506.342279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.342279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.142279 (E_RNA) where: Base-Base interactions energy: -299.903 where: short stacking energy: -120.028 Base-Backbone interact. energy: 3.285 local terms energy: -112.524365 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -663.146348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.146348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.146348 (E_RNA) where: Base-Base interactions energy: -390.578 where: short stacking energy: -163.243 Base-Backbone interact. energy: 0.357 local terms energy: -164.925194 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -646.491693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.491693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.491693 (E_RNA) where: Base-Base interactions energy: -370.162 where: short stacking energy: -145.839 Base-Backbone interact. energy: -0.002 local terms energy: -168.327843 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -650.773666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.773666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.773666 (E_RNA) where: Base-Base interactions energy: -389.876 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.313 local terms energy: -152.585190 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: -108.000 (S_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: -624.055759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.055759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.055759 (E_RNA) where: Base-Base interactions energy: -359.750 where: short stacking energy: -139.794 Base-Backbone interact. energy: -0.576 local terms energy: -155.729787 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -616.156874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.156874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.156874 (E_RNA) where: Base-Base interactions energy: -367.607 where: short stacking energy: -136.766 Base-Backbone interact. energy: 0.034 local terms energy: -140.583595 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -588.408280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.408280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.208280 (E_RNA) where: Base-Base interactions energy: -325.104 where: short stacking energy: -137.623 Base-Backbone interact. energy: 1.374 local terms energy: -158.478542 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: -106.200 (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: 139 Temperature: 1.200000 Total energy: -607.129904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.129904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.129904 (E_RNA) where: Base-Base interactions energy: -347.978 where: short stacking energy: -151.264 Base-Backbone interact. energy: -0.032 local terms energy: -151.119207 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -589.199942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.199942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.599942 (E_RNA) where: Base-Base interactions energy: -340.961 where: short stacking energy: -143.591 Base-Backbone interact. energy: -0.015 local terms energy: -145.623920 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -591.111262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.111262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.711262 (E_RNA) where: Base-Base interactions energy: -342.887 where: short stacking energy: -145.322 Base-Backbone interact. energy: -0.002 local terms energy: -143.821297 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -510.087500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.087500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.487500 (E_RNA) where: Base-Base interactions energy: -298.976 where: short stacking energy: -114.463 Base-Backbone interact. energy: 0.603 local terms energy: -109.422469 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -657.073859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.073859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.073859 (E_RNA) where: Base-Base interactions energy: -384.005 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.002 local terms energy: -165.773131 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -637.529564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.529564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.329564 (E_RNA) where: Base-Base interactions energy: -371.892 where: short stacking energy: -155.531 Base-Backbone interact. energy: 0.017 local terms energy: -159.454492 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: -106.200 (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: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -630.447858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.447858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.247858 (E_RNA) where: Base-Base interactions energy: -374.038 where: short stacking energy: -144.469 Base-Backbone interact. energy: -0.124 local terms energy: -150.085925 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -632.730879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.730879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.730879 (E_RNA) where: Base-Base interactions energy: -366.428 where: short stacking energy: -148.771 Base-Backbone interact. energy: 1.733 local terms energy: -160.035852 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -599.411791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.411791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.211791 (E_RNA) where: Base-Base interactions energy: -348.614 where: short stacking energy: -138.369 Base-Backbone interact. energy: -0.063 local terms energy: -144.534961 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -596.006910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.006910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.606910 (E_RNA) where: Base-Base interactions energy: -332.950 where: short stacking energy: -136.339 Base-Backbone interact. energy: 0.786 local terms energy: -159.443566 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -594.559394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.559394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.359394 (E_RNA) where: Base-Base interactions energy: -352.498 where: short stacking energy: -144.437 Base-Backbone interact. energy: -0.248 local terms energy: -135.613410 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -596.535664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.535664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.335664 (E_RNA) where: Base-Base interactions energy: -340.474 where: short stacking energy: -131.113 Base-Backbone interact. energy: -0.016 local terms energy: -149.845865 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -579.892597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.892597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.492597 (E_RNA) where: Base-Base interactions energy: -335.754 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.171 local terms energy: -139.567403 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -504.687575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.687575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.887575 (E_RNA) where: Base-Base interactions energy: -286.695 where: short stacking energy: -112.917 Base-Backbone interact. energy: -0.364 local terms energy: -116.828211 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -659.404350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.404350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.404350 (E_RNA) where: Base-Base interactions energy: -376.312 where: short stacking energy: -159.632 Base-Backbone interact. energy: -1.203 local terms energy: -173.889152 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: -108.000 (S_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: 141 Temperature: 0.950000 Total energy: -647.717650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.717650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.717650 (E_RNA) where: Base-Base interactions energy: -387.567 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.570 local terms energy: -151.580698 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -632.135873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.135873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.135873 (E_RNA) where: Base-Base interactions energy: -357.416 where: short stacking energy: -142.303 Base-Backbone interact. energy: -0.798 local terms energy: -165.921893 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -623.258657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.258657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.258657 (E_RNA) where: Base-Base interactions energy: -360.879 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.124 local terms energy: -154.255205 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -602.448810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.448810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.048810 (E_RNA) where: Base-Base interactions energy: -344.310 where: short stacking energy: -137.441 Base-Backbone interact. energy: -0.033 local terms energy: -153.705865 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -604.129947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.129947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.929947 (E_RNA) where: Base-Base interactions energy: -356.686 where: short stacking energy: -147.084 Base-Backbone interact. energy: -0.565 local terms energy: -140.678609 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -595.753282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.753282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.753282 (E_RNA) where: Base-Base interactions energy: -354.249 where: short stacking energy: -133.943 Base-Backbone interact. energy: 1.381 local terms energy: -137.536961 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -586.766277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.766277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.566277 (E_RNA) where: Base-Base interactions energy: -336.182 where: short stacking energy: -133.513 Base-Backbone interact. energy: -0.002 local terms energy: -144.381641 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -568.971943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.971943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.971943 (E_RNA) where: Base-Base interactions energy: -320.183 where: short stacking energy: -126.968 Base-Backbone interact. energy: -0.018 local terms energy: -140.788132 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -514.258236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.258236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.858236 (E_RNA) where: Base-Base interactions energy: -304.784 where: short stacking energy: -121.072 Base-Backbone interact. energy: 3.350 local terms energy: -108.423782 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -659.190025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.190025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.190025 (E_RNA) where: Base-Base interactions energy: -387.972 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.001 local terms energy: -163.547136 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -643.224776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.224776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.224776 (E_RNA) where: Base-Base interactions energy: -386.288 where: short stacking energy: -152.160 Base-Backbone interact. energy: -0.160 local terms energy: -148.924981 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -629.958095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.958095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.758095 (E_RNA) where: Base-Base interactions energy: -365.898 where: short stacking energy: -145.791 Base-Backbone interact. energy: -0.006 local terms energy: -157.853872 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -629.575919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.575919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.575919 (E_RNA) where: Base-Base interactions energy: -363.191 where: short stacking energy: -152.629 Base-Backbone interact. energy: -0.578 local terms energy: -157.807110 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -610.976280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.976280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.376280 (E_RNA) where: Base-Base interactions energy: -359.912 where: short stacking energy: -141.611 Base-Backbone interact. energy: -0.048 local terms energy: -148.416651 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: -102.600 (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: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -603.740751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.740751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.340751 (E_RNA) where: Base-Base interactions energy: -359.552 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.844 local terms energy: -138.945039 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -596.443900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.443900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.443900 (E_RNA) where: Base-Base interactions energy: -352.015 where: short stacking energy: -140.525 Base-Backbone interact. energy: -0.109 local terms energy: -136.320001 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -585.902165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.902165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.502165 (E_RNA) where: Base-Base interactions energy: -345.654 where: short stacking energy: -149.154 Base-Backbone interact. energy: -0.962 local terms energy: -134.885881 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -578.627730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.627730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.027730 (E_RNA) where: Base-Base interactions energy: -335.252 where: short stacking energy: -139.702 Base-Backbone interact. energy: -0.081 local terms energy: -140.694636 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -532.422118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.422118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.822118 (E_RNA) where: Base-Base interactions energy: -301.837 where: short stacking energy: -120.955 Base-Backbone interact. energy: -0.395 local terms energy: -127.589765 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -654.752637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.752637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.752637 (E_RNA) where: Base-Base interactions energy: -379.247 where: short stacking energy: -156.684 Base-Backbone interact. energy: -0.665 local terms energy: -166.840210 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: -108.000 (S_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: 143 Temperature: 0.950000 Total energy: -635.290038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.290038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.090038 (E_RNA) where: Base-Base interactions energy: -371.227 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.140 local terms energy: -158.140503 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -634.535213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.535213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.135213 (E_RNA) where: Base-Base interactions energy: -379.591 where: short stacking energy: -150.453 Base-Backbone interact. energy: -0.081 local terms energy: -150.463166 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -621.001980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.001980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.801980 (E_RNA) where: Base-Base interactions energy: -359.123 where: short stacking energy: -146.950 Base-Backbone interact. energy: -1.017 local terms energy: -154.661798 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -629.817024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.817024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.817024 (E_RNA) where: Base-Base interactions energy: -368.226 where: short stacking energy: -146.708 Base-Backbone interact. energy: -0.001 local terms energy: -153.589897 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -599.431144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.431144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.431144 (E_RNA) where: Base-Base interactions energy: -343.621 where: short stacking energy: -140.197 Base-Backbone interact. energy: -0.319 local terms energy: -147.490700 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -604.336196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.336196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.736196 (E_RNA) where: Base-Base interactions energy: -352.247 where: short stacking energy: -138.267 Base-Backbone interact. energy: -0.206 local terms energy: -149.584644 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -598.503043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.503043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.503043 (E_RNA) where: Base-Base interactions energy: -343.112 where: short stacking energy: -145.027 Base-Backbone interact. energy: -0.100 local terms energy: -147.290779 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -560.534618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.534618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.334618 (E_RNA) where: Base-Base interactions energy: -323.833 where: short stacking energy: -127.311 Base-Backbone interact. energy: -0.003 local terms energy: -130.560497 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -524.532111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.532111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.132111 (E_RNA) where: Base-Base interactions energy: -303.830 where: short stacking energy: -115.198 Base-Backbone interact. energy: 3.391 local terms energy: -119.692638 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -647.325554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.325554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.325554 (E_RNA) where: Base-Base interactions energy: -372.599 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.713 local terms energy: -166.072523 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -641.676768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.676768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.476768 (E_RNA) where: Base-Base interactions energy: -379.166 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.513 local terms energy: -160.556067 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -635.664658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.664658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.264658 (E_RNA) where: Base-Base interactions energy: -376.399 where: short stacking energy: -149.553 Base-Backbone interact. energy: -1.070 local terms energy: -153.795357 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -636.004514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.004514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.804514 (E_RNA) where: Base-Base interactions energy: -372.579 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.883 local terms energy: -156.342146 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -623.893620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.893620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.693620 (E_RNA) where: Base-Base interactions energy: -373.060 where: short stacking energy: -151.669 Base-Backbone interact. energy: -0.510 local terms energy: -144.123465 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -614.490927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.490927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.290927 (E_RNA) where: Base-Base interactions energy: -355.211 where: short stacking energy: -147.036 Base-Backbone interact. energy: -0.596 local terms energy: -152.483264 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: -106.200 (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: 144 Temperature: 1.200000 Total energy: -589.399342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.399342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.399342 (E_RNA) where: Base-Base interactions energy: -339.702 where: short stacking energy: -134.992 Base-Backbone interact. energy: -0.016 local terms energy: -141.681579 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -589.082929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.082929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.282929 (E_RNA) where: Base-Base interactions energy: -348.395 where: short stacking energy: -137.505 Base-Backbone interact. energy: -0.009 local terms energy: -139.879374 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -569.099626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.099626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.899626 (E_RNA) where: Base-Base interactions energy: -336.442 where: short stacking energy: -137.627 Base-Backbone interact. energy: -0.031 local terms energy: -127.019532 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -507.783412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.783412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.583412 (E_RNA) where: Base-Base interactions energy: -295.512 where: short stacking energy: -118.772 Base-Backbone interact. energy: 5.014 local terms energy: -111.085845 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -669.358791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.358791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.158791 (E_RNA) where: Base-Base interactions energy: -391.957 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.036 local terms energy: -171.165911 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -638.113426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.113426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.513426 (E_RNA) where: Base-Base interactions energy: -376.157 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.003 local terms energy: -159.353063 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -647.529346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.529346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.529346 (E_RNA) where: Base-Base interactions energy: -379.974 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.003 local terms energy: -160.424884 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -626.574403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.574403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.574403 (E_RNA) where: Base-Base interactions energy: -360.399 where: short stacking energy: -156.288 Base-Backbone interact. energy: -0.140 local terms energy: -158.035381 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -621.677992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.677992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.677992 (E_RNA) where: Base-Base interactions energy: -363.550 where: short stacking energy: -141.302 Base-Backbone interact. energy: -0.692 local terms energy: -149.436244 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -608.106700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.106700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.906700 (E_RNA) where: Base-Base interactions energy: -358.130 where: short stacking energy: -148.528 Base-Backbone interact. energy: -1.198 local terms energy: -142.578965 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: -106.200 (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: 145 Temperature: 1.200000 Total energy: -597.586712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.586712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.386712 (E_RNA) where: Base-Base interactions energy: -346.305 where: short stacking energy: -143.396 Base-Backbone interact. energy: 0.001 local terms energy: -145.082796 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -580.796317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.796317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.796317 (E_RNA) where: Base-Base interactions energy: -330.072 where: short stacking energy: -134.429 Base-Backbone interact. energy: -0.248 local terms energy: -142.475877 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -581.086252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.086252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.886252 (E_RNA) where: Base-Base interactions energy: -327.325 where: short stacking energy: -143.624 Base-Backbone interact. energy: -0.042 local terms energy: -147.519334 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -505.569298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.569298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.969298 (E_RNA) where: Base-Base interactions energy: -282.398 where: short stacking energy: -104.244 Base-Backbone interact. energy: 0.359 local terms energy: -120.930034 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -30.931 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -645.970523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.970523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.970523 (E_RNA) where: Base-Base interactions energy: -376.777 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.001 local terms energy: -161.365356 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -649.030645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.030645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.830645 (E_RNA) where: Base-Base interactions energy: -381.857 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.027 local terms energy: -161.013987 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -637.388440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.388440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.388440 (E_RNA) where: Base-Base interactions energy: -366.142 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.156 local terms energy: -163.090212 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: -108.000 (S_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: 146 Temperature: 1.050000 Total energy: -621.431438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.431438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.431438 (E_RNA) where: Base-Base interactions energy: -362.282 where: short stacking energy: -152.985 Base-Backbone interact. energy: -0.747 local terms energy: -150.402474 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -613.861660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.861660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.061660 (E_RNA) where: Base-Base interactions energy: -361.727 where: short stacking energy: -143.720 Base-Backbone interact. energy: -0.166 local terms energy: -151.168460 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -613.015239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.015239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.815239 (E_RNA) where: Base-Base interactions energy: -352.841 where: short stacking energy: -141.996 Base-Backbone interact. energy: 0.771 local terms energy: -154.745049 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: -106.200 (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: 146 Temperature: 1.200000 Total energy: -586.693105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.693105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.493105 (E_RNA) where: Base-Base interactions energy: -338.046 where: short stacking energy: -131.487 Base-Backbone interact. energy: -0.323 local terms energy: -142.514181 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -610.362686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.362686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.162686 (E_RNA) where: Base-Base interactions energy: -345.803 where: short stacking energy: -141.152 Base-Backbone interact. energy: -0.063 local terms energy: -158.296772 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -528.224419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.224419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.624419 (E_RNA) where: Base-Base interactions energy: -320.240 where: short stacking energy: -110.532 Base-Backbone interact. energy: 1.685 local terms energy: -107.069949 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -558.342024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.342024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.342024 (E_RNA) where: Base-Base interactions energy: -324.133 where: short stacking energy: -125.935 Base-Backbone interact. energy: -0.736 local terms energy: -125.473396 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -648.593978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.593978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.593978 (E_RNA) where: Base-Base interactions energy: -378.671 where: short stacking energy: -151.364 Base-Backbone interact. energy: -0.024 local terms energy: -161.899843 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -643.399800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.399800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.399800 (E_RNA) where: Base-Base interactions energy: -372.397 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.413 local terms energy: -162.589564 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -637.183828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.183828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.983828 (E_RNA) where: Base-Base interactions energy: -365.921 where: short stacking energy: -152.960 Base-Backbone interact. energy: -0.051 local terms energy: -165.011577 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -619.002209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.002209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.002209 (E_RNA) where: Base-Base interactions energy: -359.304 where: short stacking energy: -141.704 Base-Backbone interact. energy: -0.531 local terms energy: -151.167141 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -617.125355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.125355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.125355 (E_RNA) where: Base-Base interactions energy: -360.441 where: short stacking energy: -143.486 Base-Backbone interact. energy: 1.756 local terms energy: -150.439926 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -602.845453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.845453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.845453 (E_RNA) where: Base-Base interactions energy: -344.033 where: short stacking energy: -142.084 Base-Backbone interact. energy: -0.011 local terms energy: -150.801714 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -603.005445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.005445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.605445 (E_RNA) where: Base-Base interactions energy: -365.014 where: short stacking energy: -148.533 Base-Backbone interact. energy: -0.362 local terms energy: -133.229439 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -557.570125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.570125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.570125 (E_RNA) where: Base-Base interactions energy: -323.923 where: short stacking energy: -121.676 Base-Backbone interact. energy: 0.118 local terms energy: -125.764848 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -598.790347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.790347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.590347 (E_RNA) where: Base-Base interactions energy: -338.782 where: short stacking energy: -137.892 Base-Backbone interact. energy: -0.082 local terms energy: -153.725407 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -559.809584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.809584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.809584 (E_RNA) where: Base-Base interactions energy: -330.036 where: short stacking energy: -136.476 Base-Backbone interact. energy: 0.624 local terms energy: -122.397967 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -659.903691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.903691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.903691 (E_RNA) where: Base-Base interactions energy: -386.188 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.002 local terms energy: -165.714048 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -647.215879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.215879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.215879 (E_RNA) where: Base-Base interactions energy: -376.991 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.239 local terms energy: -161.985878 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -642.127521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.127521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.727521 (E_RNA) where: Base-Base interactions energy: -374.438 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.225 local terms energy: -163.236971 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -612.359072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.359072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.359072 (E_RNA) where: Base-Base interactions energy: -360.333 where: short stacking energy: -133.212 Base-Backbone interact. energy: -0.612 local terms energy: -143.413687 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -624.034147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.034147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.034147 (E_RNA) where: Base-Base interactions energy: -357.391 where: short stacking energy: -148.406 Base-Backbone interact. energy: -0.000 local terms energy: -158.642607 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -625.124602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.124602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.324602 (E_RNA) where: Base-Base interactions energy: -368.501 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.842 local terms energy: -154.981906 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -605.891074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.891074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.691074 (E_RNA) where: Base-Base interactions energy: -356.818 where: short stacking energy: -140.758 Base-Backbone interact. energy: -0.023 local terms energy: -142.849749 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -542.949514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.949514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.749514 (E_RNA) where: Base-Base interactions energy: -307.522 where: short stacking energy: -117.993 Base-Backbone interact. energy: 3.376 local terms energy: -132.603382 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -585.766416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.766416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.566416 (E_RNA) where: Base-Base interactions energy: -335.393 where: short stacking energy: -144.709 Base-Backbone interact. energy: 3.005 local terms energy: -147.178242 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -570.314142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.314142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.114142 (E_RNA) where: Base-Base interactions energy: -331.153 where: short stacking energy: -127.257 Base-Backbone interact. energy: -0.733 local terms energy: -132.227696 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -652.026406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.026406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.826406 (E_RNA) where: Base-Base interactions energy: -385.994 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.017 local terms energy: -159.901283 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -646.945285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.945285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.945285 (E_RNA) where: Base-Base interactions energy: -383.196 where: short stacking energy: -147.142 Base-Backbone interact. energy: -0.411 local terms energy: -155.338111 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -645.678765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.678765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.278765 (E_RNA) where: Base-Base interactions energy: -372.845 where: short stacking energy: -156.412 Base-Backbone interact. energy: -0.013 local terms energy: -168.420201 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -639.155942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.155942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.155942 (E_RNA) where: Base-Base interactions energy: -369.043 where: short stacking energy: -154.138 Base-Backbone interact. energy: -0.876 local terms energy: -161.236949 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -612.600136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.600136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.600136 (E_RNA) where: Base-Base interactions energy: -358.632 where: short stacking energy: -145.427 Base-Backbone interact. energy: -0.090 local terms energy: -146.474194 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -604.719772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.719772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.519772 (E_RNA) where: Base-Base interactions energy: -356.806 where: short stacking energy: -148.700 Base-Backbone interact. energy: -0.313 local terms energy: -141.400979 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -613.228821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.228821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.028821 (E_RNA) where: Base-Base interactions energy: -363.356 where: short stacking energy: -142.141 Base-Backbone interact. energy: 1.145 local terms energy: -144.817593 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -587.922678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.922678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.522678 (E_RNA) where: Base-Base interactions energy: -335.405 where: short stacking energy: -128.968 Base-Backbone interact. energy: -0.009 local terms energy: -148.108248 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -520.166913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.166913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.166913 (E_RNA) where: Base-Base interactions energy: -304.606 where: short stacking energy: -118.001 Base-Backbone interact. energy: -1.483 local terms energy: -115.078291 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: -99.000 (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: 149 Temperature: 1.350000 Total energy: -591.527922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.527922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.327922 (E_RNA) where: Base-Base interactions energy: -344.695 where: short stacking energy: -137.955 Base-Backbone interact. energy: -0.013 local terms energy: -140.620138 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -644.253931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.253931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.053931 (E_RNA) where: Base-Base interactions energy: -372.989 where: short stacking energy: -150.236 Base-Backbone interact. energy: -0.002 local terms energy: -165.317414 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -640.320944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.320944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.320944 (E_RNA) where: Base-Base interactions energy: -372.472 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.578 local terms energy: -159.271137 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -633.027744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.027744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.027744 (E_RNA) where: Base-Base interactions energy: -370.378 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.052 local terms energy: -154.597964 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: -108.000 (S_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: 150 Temperature: 1.050000 Total energy: -629.599683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.599683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.599683 (E_RNA) where: Base-Base interactions energy: -369.219 where: short stacking energy: -145.318 Base-Backbone interact. energy: -0.003 local terms energy: -152.755273 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -616.391549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.391549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.191549 (E_RNA) where: Base-Base interactions energy: -366.186 where: short stacking energy: -147.088 Base-Backbone interact. energy: -0.046 local terms energy: -143.959182 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -610.984233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.984233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.984233 (E_RNA) where: Base-Base interactions energy: -352.075 where: short stacking energy: -145.183 Base-Backbone interact. energy: -0.285 local terms energy: -150.624067 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -587.828777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.828777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.428777 (E_RNA) where: Base-Base interactions energy: -347.886 where: short stacking energy: -136.099 Base-Backbone interact. energy: -0.003 local terms energy: -135.539910 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -583.696234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.696234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.096234 (E_RNA) where: Base-Base interactions energy: -339.577 where: short stacking energy: -141.401 Base-Backbone interact. energy: -0.102 local terms energy: -141.417617 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -555.014300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.014300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.814300 (E_RNA) where: Base-Base interactions energy: -313.242 where: short stacking energy: -124.614 Base-Backbone interact. energy: -1.008 local terms energy: -134.564875 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -527.071125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.071125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.871125 (E_RNA) where: Base-Base interactions energy: -295.798 where: short stacking energy: -112.201 Base-Backbone interact. energy: -0.734 local terms energy: -124.339014 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -643.791174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.791174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.791174 (E_RNA) where: Base-Base interactions energy: -377.116 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.126 local terms energy: -158.587045 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -631.503796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.503796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.503796 (E_RNA) where: Base-Base interactions energy: -369.506 where: short stacking energy: -140.651 Base-Backbone interact. energy: -0.296 local terms energy: -155.657532 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -639.197070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.197070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.197070 (E_RNA) where: Base-Base interactions energy: -374.309 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.164 local terms energy: -156.723972 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: -108.000 (S_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: 151 Temperature: 1.050000 Total energy: -624.525032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.525032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.925032 (E_RNA) where: Base-Base interactions energy: -366.680 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.002 local terms energy: -155.242495 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: -102.600 (S_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: 151 Temperature: 1.100000 Total energy: -612.649228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.649228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.449228 (E_RNA) where: Base-Base interactions energy: -371.761 where: short stacking energy: -140.222 Base-Backbone interact. energy: -0.671 local terms energy: -134.017204 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -592.354544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.354544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.354544 (E_RNA) where: Base-Base interactions energy: -355.963 where: short stacking energy: -141.292 Base-Backbone interact. energy: 1.105 local terms energy: -129.496894 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -596.281169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.281169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.281169 (E_RNA) where: Base-Base interactions energy: -344.939 where: short stacking energy: -139.261 Base-Backbone interact. energy: -0.346 local terms energy: -142.995678 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -593.259473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.259473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.059473 (E_RNA) where: Base-Base interactions energy: -348.304 where: short stacking energy: -135.001 Base-Backbone interact. energy: -0.009 local terms energy: -139.191677 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: -106.200 (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: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -571.408419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.408419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.408419 (E_RNA) where: Base-Base interactions energy: -314.378 where: short stacking energy: -125.473 Base-Backbone interact. energy: -0.629 local terms energy: -148.401602 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -518.540692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.540692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.340692 (E_RNA) where: Base-Base interactions energy: -290.618 where: short stacking energy: -106.307 Base-Backbone interact. energy: -0.143 local terms energy: -121.579415 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -655.764410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.764410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.564410 (E_RNA) where: Base-Base interactions energy: -383.843 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.239 local terms energy: -165.481959 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -645.963703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.963703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.963703 (E_RNA) where: Base-Base interactions energy: -376.818 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.017 local terms energy: -161.501486 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -641.142199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.142199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.142199 (E_RNA) where: Base-Base interactions energy: -371.009 where: short stacking energy: -153.710 Base-Backbone interact. energy: -0.283 local terms energy: -161.849950 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: -108.000 (S_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: 152 Temperature: 1.050000 Total energy: -627.760870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.760870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.760870 (E_RNA) where: Base-Base interactions energy: -366.671 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.030 local terms energy: -153.251472 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -601.779741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.779741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.579741 (E_RNA) where: Base-Base interactions energy: -357.992 where: short stacking energy: -128.670 Base-Backbone interact. energy: -1.357 local terms energy: -136.230806 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -601.914958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.914958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.714958 (E_RNA) where: Base-Base interactions energy: -351.317 where: short stacking energy: -145.875 Base-Backbone interact. energy: -0.005 local terms energy: -144.393092 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -601.932771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.932771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.532771 (E_RNA) where: Base-Base interactions energy: -349.447 where: short stacking energy: -141.680 Base-Backbone interact. energy: -0.248 local terms energy: -147.842544 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -575.258965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.258965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.858965 (E_RNA) where: Base-Base interactions energy: -331.713 where: short stacking energy: -129.302 Base-Backbone interact. energy: -0.160 local terms energy: -139.391118 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -582.647449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.647449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.247449 (E_RNA) where: Base-Base interactions energy: -341.317 where: short stacking energy: -133.348 Base-Backbone interact. energy: -0.299 local terms energy: -136.631753 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -502.344092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.344092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.944092 (E_RNA) where: Base-Base interactions energy: -279.959 where: short stacking energy: -108.757 Base-Backbone interact. energy: 0.150 local terms energy: -118.134818 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -646.356186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.356186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.156186 (E_RNA) where: Base-Base interactions energy: -384.457 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.001 local terms energy: -156.243103 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -655.162646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.162646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.162646 (E_RNA) where: Base-Base interactions energy: -389.486 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.248 local terms energy: -157.428503 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -642.000597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.000597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.000597 (E_RNA) where: Base-Base interactions energy: -364.279 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.240 local terms energy: -169.480980 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -608.686766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.686766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.686766 (E_RNA) where: Base-Base interactions energy: -343.365 where: short stacking energy: -130.218 Base-Backbone interact. energy: -0.079 local terms energy: -157.262128 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -602.412701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.412701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.012701 (E_RNA) where: Base-Base interactions energy: -344.107 where: short stacking energy: -137.551 Base-Backbone interact. energy: -0.321 local terms energy: -153.584418 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -587.365749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.365749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.165749 (E_RNA) where: Base-Base interactions energy: -338.924 where: short stacking energy: -132.633 Base-Backbone interact. energy: -0.221 local terms energy: -142.021096 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: -106.200 (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: 153 Temperature: 1.200000 Total energy: -597.633008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.633008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.633008 (E_RNA) where: Base-Base interactions energy: -347.831 where: short stacking energy: -146.485 Base-Backbone interact. energy: -0.160 local terms energy: -141.642452 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -592.408365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.408365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.808365 (E_RNA) where: Base-Base interactions energy: -341.104 where: short stacking energy: -129.247 Base-Backbone interact. energy: -0.214 local terms energy: -148.490562 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -570.969163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.969163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.769163 (E_RNA) where: Base-Base interactions energy: -336.672 where: short stacking energy: -143.396 Base-Backbone interact. energy: -0.196 local terms energy: -127.901313 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -520.182033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.182033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.182033 (E_RNA) where: Base-Base interactions energy: -298.666 where: short stacking energy: -130.230 Base-Backbone interact. energy: 0.563 local terms energy: -114.998370 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -652.027081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.027081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.827081 (E_RNA) where: Base-Base interactions energy: -380.325 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.211 local terms energy: -165.291255 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -639.744050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.744050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.544050 (E_RNA) where: Base-Base interactions energy: -369.330 where: short stacking energy: -154.184 Base-Backbone interact. energy: -0.016 local terms energy: -164.198690 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -639.534855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.534855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.534855 (E_RNA) where: Base-Base interactions energy: -377.951 where: short stacking energy: -153.535 Base-Backbone interact. energy: 0.231 local terms energy: -153.814442 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -612.854196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.854196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.854196 (E_RNA) where: Base-Base interactions energy: -359.739 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.086 local terms energy: -146.194041 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -626.993299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.993299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.993299 (E_RNA) where: Base-Base interactions energy: -366.804 where: short stacking energy: -145.496 Base-Backbone interact. energy: -0.048 local terms energy: -152.141717 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -602.999329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.999329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.599329 (E_RNA) where: Base-Base interactions energy: -353.310 where: short stacking energy: -149.011 Base-Backbone interact. energy: -0.029 local terms energy: -145.259618 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -607.714699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.714699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.314699 (E_RNA) where: Base-Base interactions energy: -367.623 where: short stacking energy: -148.446 Base-Backbone interact. energy: -0.008 local terms energy: -135.683194 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -586.114994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.114994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.514994 (E_RNA) where: Base-Base interactions energy: -339.439 where: short stacking energy: -140.528 Base-Backbone interact. energy: -0.426 local terms energy: -143.649651 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -586.033224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.033224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.833224 (E_RNA) where: Base-Base interactions energy: -349.016 where: short stacking energy: -130.131 Base-Backbone interact. energy: -0.722 local terms energy: -130.094612 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -530.997170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.997170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.797170 (E_RNA) where: Base-Base interactions energy: -307.480 where: short stacking energy: -119.407 Base-Backbone interact. energy: -2.001 local terms energy: -115.315887 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -645.388696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.388696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.388696 (E_RNA) where: Base-Base interactions energy: -376.032 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.001 local terms energy: -161.355474 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -647.826162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.826162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.826162 (E_RNA) where: Base-Base interactions energy: -377.154 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.001 local terms energy: -162.671583 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -633.230609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.230609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.030609 (E_RNA) where: Base-Base interactions energy: -375.703 where: short stacking energy: -148.544 Base-Backbone interact. energy: -0.496 local terms energy: -150.832048 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -627.173946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.173946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.973946 (E_RNA) where: Base-Base interactions energy: -378.282 where: short stacking energy: -145.636 Base-Backbone interact. energy: -0.269 local terms energy: -142.422481 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -615.762595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.762595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.762595 (E_RNA) where: Base-Base interactions energy: -374.379 where: short stacking energy: -150.168 Base-Backbone interact. energy: -0.191 local terms energy: -133.191853 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -609.745428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.745428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.145428 (E_RNA) where: Base-Base interactions energy: -362.309 where: short stacking energy: -139.814 Base-Backbone interact. energy: -0.068 local terms energy: -144.768558 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: -102.600 (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: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -601.346564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.346564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.346564 (E_RNA) where: Base-Base interactions energy: -333.315 where: short stacking energy: -135.063 Base-Backbone interact. energy: -0.031 local terms energy: -160.000931 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -574.998428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.598428 (E_RNA) where: Base-Base interactions energy: -331.631 where: short stacking energy: -136.089 Base-Backbone interact. energy: -0.632 local terms energy: -138.335249 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -573.681333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.681333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.481333 (E_RNA) where: Base-Base interactions energy: -341.527 where: short stacking energy: -136.286 Base-Backbone interact. energy: -0.271 local terms energy: -125.683902 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -544.735095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.735095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.935095 (E_RNA) where: Base-Base interactions energy: -313.113 where: short stacking energy: -118.501 Base-Backbone interact. energy: -0.226 local terms energy: -130.596522 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -657.858382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.858382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.858382 (E_RNA) where: Base-Base interactions energy: -379.546 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.157 local terms energy: -170.155384 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -53.690 Dist. restrs. and SS energy: -108.000 (S_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: 156 Temperature: 0.950000 Total energy: -642.074846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.074846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.674846 (E_RNA) where: Base-Base interactions energy: -367.730 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.863 local terms energy: -169.081326 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -630.086784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.086784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.086784 (E_RNA) where: Base-Base interactions energy: -373.630 where: short stacking energy: -139.263 Base-Backbone interact. energy: -0.485 local terms energy: -147.971818 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -621.479167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.479167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.079167 (E_RNA) where: Base-Base interactions energy: -366.253 where: short stacking energy: -155.208 Base-Backbone interact. energy: 1.490 local terms energy: -152.316080 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -613.984788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.984788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.784788 (E_RNA) where: Base-Base interactions energy: -352.350 where: short stacking energy: -146.777 Base-Backbone interact. energy: -0.631 local terms energy: -154.803314 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -609.447151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.447151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.447151 (E_RNA) where: Base-Base interactions energy: -364.278 where: short stacking energy: -150.060 Base-Backbone interact. energy: -0.217 local terms energy: -136.952081 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -614.804155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.804155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.604155 (E_RNA) where: Base-Base interactions energy: -361.390 where: short stacking energy: -146.254 Base-Backbone interact. energy: -0.368 local terms energy: -146.846147 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -574.961609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.961609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.761609 (E_RNA) where: Base-Base interactions energy: -331.806 where: short stacking energy: -132.187 Base-Backbone interact. energy: -0.233 local terms energy: -136.722737 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -513.135730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.135730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.135730 (E_RNA) where: Base-Base interactions energy: -287.372 where: short stacking energy: -104.951 Base-Backbone interact. energy: -0.595 local terms energy: -117.168934 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: -108.000 (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: 156 Temperature: 1.350000 Total energy: -560.386071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.386071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.186071 (E_RNA) where: Base-Base interactions energy: -331.435 where: short stacking energy: -125.946 Base-Backbone interact. energy: -0.725 local terms energy: -122.026549 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -671.612410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.612410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.612410 (E_RNA) where: Base-Base interactions energy: -402.598 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.001 local terms energy: -161.013283 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -643.159372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.159372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.159372 (E_RNA) where: Base-Base interactions energy: -374.269 where: short stacking energy: -140.101 Base-Backbone interact. energy: 0.922 local terms energy: -161.812158 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -640.971257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.971257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.971257 (E_RNA) where: Base-Base interactions energy: -383.042 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.004 local terms energy: -150.512839 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -624.921203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.921203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.721203 (E_RNA) where: Base-Base interactions energy: -358.568 where: short stacking energy: -144.603 Base-Backbone interact. energy: 1.610 local terms energy: -161.927978 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -610.085117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.085117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.085117 (E_RNA) where: Base-Base interactions energy: -349.035 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.197 local terms energy: -152.853567 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -607.010870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.010870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.410870 (E_RNA) where: Base-Base interactions energy: -349.865 where: short stacking energy: -132.269 Base-Backbone interact. energy: -0.104 local terms energy: -154.442496 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: -102.600 (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: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -597.295084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.295084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.895084 (E_RNA) where: Base-Base interactions energy: -343.568 where: short stacking energy: -137.141 Base-Backbone interact. energy: -0.066 local terms energy: -149.261000 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -540.436247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.436247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.236247 (E_RNA) where: Base-Base interactions energy: -308.552 where: short stacking energy: -117.338 Base-Backbone interact. energy: -0.882 local terms energy: -124.801916 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -534.904741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.904741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.504741 (E_RNA) where: Base-Base interactions energy: -313.444 where: short stacking energy: -114.985 Base-Backbone interact. energy: -0.060 local terms energy: -117.000812 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -562.431919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.431919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.231919 (E_RNA) where: Base-Base interactions energy: -348.099 where: short stacking energy: -138.919 Base-Backbone interact. energy: -0.398 local terms energy: -107.734745 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -662.882140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.882140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.882140 (E_RNA) where: Base-Base interactions energy: -380.549 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.000 local terms energy: -174.332731 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -636.103619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.103619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.103619 (E_RNA) where: Base-Base interactions energy: -373.301 where: short stacking energy: -148.178 Base-Backbone interact. energy: -0.251 local terms energy: -154.551781 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -620.751480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.751480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.751480 (E_RNA) where: Base-Base interactions energy: -372.698 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.016 local terms energy: -140.036912 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -625.360059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.360059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.560059 (E_RNA) where: Base-Base interactions energy: -365.378 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.491 local terms energy: -159.086827 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -609.241294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.241294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.041294 (E_RNA) where: Base-Base interactions energy: -359.940 where: short stacking energy: -145.664 Base-Backbone interact. energy: -0.299 local terms energy: -142.802464 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -622.147909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.147909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.147909 (E_RNA) where: Base-Base interactions energy: -368.303 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.124 local terms energy: -145.721183 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -547.420784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.420784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.420784 (E_RNA) where: Base-Base interactions energy: -316.207 where: short stacking energy: -114.549 Base-Backbone interact. energy: -1.226 local terms energy: -121.988288 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -596.283722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.283722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.483722 (E_RNA) where: Base-Base interactions energy: -344.850 where: short stacking energy: -141.823 Base-Backbone interact. energy: -1.166 local terms energy: -149.466998 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -566.154427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.154427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.154427 (E_RNA) where: Base-Base interactions energy: -328.526 where: short stacking energy: -133.324 Base-Backbone interact. energy: 0.409 local terms energy: -130.037249 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: -108.000 (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: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -496.334894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.334894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.334894 (E_RNA) where: Base-Base interactions energy: -281.099 where: short stacking energy: -111.748 Base-Backbone interact. energy: -0.157 local terms energy: -116.079420 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -661.357401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.357401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.157401 (E_RNA) where: Base-Base interactions energy: -389.062 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.000 local terms energy: -166.094849 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -637.547953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.547953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.547953 (E_RNA) where: Base-Base interactions energy: -375.837 where: short stacking energy: -150.624 Base-Backbone interact. energy: -0.032 local terms energy: -153.678597 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -630.420353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.420353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.020353 (E_RNA) where: Base-Base interactions energy: -368.183 where: short stacking energy: -143.727 Base-Backbone interact. energy: -0.092 local terms energy: -157.904342 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -633.025668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.025668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.025668 (E_RNA) where: Base-Base interactions energy: -363.618 where: short stacking energy: -143.332 Base-Backbone interact. energy: -0.045 local terms energy: -165.544941 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -614.042389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.042389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.442389 (E_RNA) where: Base-Base interactions energy: -351.981 where: short stacking energy: -134.243 Base-Backbone interact. energy: -0.003 local terms energy: -159.458203 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: -102.600 (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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -606.783408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.783408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.583408 (E_RNA) where: Base-Base interactions energy: -352.247 where: short stacking energy: -136.042 Base-Backbone interact. energy: -0.599 local terms energy: -147.787735 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -539.194992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.194992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.594992 (E_RNA) where: Base-Base interactions energy: -301.541 where: short stacking energy: -125.992 Base-Backbone interact. energy: 0.051 local terms energy: -136.440244 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -581.609863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.609863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.209863 (E_RNA) where: Base-Base interactions energy: -333.527 where: short stacking energy: -132.820 Base-Backbone interact. energy: 0.362 local terms energy: -144.044408 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -573.106080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.106080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.506080 (E_RNA) where: Base-Base interactions energy: -336.759 where: short stacking energy: -128.321 Base-Backbone interact. energy: -0.137 local terms energy: -133.609848 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -503.091477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.091477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.691477 (E_RNA) where: Base-Base interactions energy: -281.519 where: short stacking energy: -105.527 Base-Backbone interact. energy: -0.764 local terms energy: -116.408524 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -667.533931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.533931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.533931 (E_RNA) where: Base-Base interactions energy: -392.533 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.001 local terms energy: -167.000001 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -643.206941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.206941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.206941 (E_RNA) where: Base-Base interactions energy: -373.645 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.002 local terms energy: -161.559402 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -632.015309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.015309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.615309 (E_RNA) where: Base-Base interactions energy: -377.382 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.154 local terms energy: -152.767044 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -53.050 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.688 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -622.192982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.192982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.192982 (E_RNA) where: Base-Base interactions energy: -360.658 where: short stacking energy: -141.656 Base-Backbone interact. energy: -0.124 local terms energy: -153.411466 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -630.756037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.756037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.556037 (E_RNA) where: Base-Base interactions energy: -363.712 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.131 local terms energy: -160.713480 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -605.359828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.359828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.959828 (E_RNA) where: Base-Base interactions energy: -357.646 where: short stacking energy: -148.506 Base-Backbone interact. energy: 0.280 local terms energy: -143.594312 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -597.266533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.266533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.066533 (E_RNA) where: Base-Base interactions energy: -352.148 where: short stacking energy: -137.829 Base-Backbone interact. energy: -0.208 local terms energy: -138.711103 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -525.343201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.343201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.343201 (E_RNA) where: Base-Base interactions energy: -290.516 where: short stacking energy: -113.595 Base-Backbone interact. energy: -0.577 local terms energy: -126.249808 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -578.944966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.944966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.544966 (E_RNA) where: Base-Base interactions energy: -341.690 where: short stacking energy: -134.405 Base-Backbone interact. energy: 1.766 local terms energy: -134.620533 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -506.974415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.974415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.774415 (E_RNA) where: Base-Base interactions energy: -293.180 where: short stacking energy: -115.696 Base-Backbone interact. energy: 6.024 local terms energy: -122.618618 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -660.955897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.955897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.555897 (E_RNA) where: Base-Base interactions energy: -386.689 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.004 local terms energy: -169.863220 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -650.085545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.085545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.085545 (E_RNA) where: Base-Base interactions energy: -375.441 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.004 local terms energy: -166.640271 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -640.474859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.474859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.474859 (E_RNA) where: Base-Base interactions energy: -370.738 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.288 local terms energy: -163.509715 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -615.326961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.326961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.126961 (E_RNA) where: Base-Base interactions energy: -364.312 where: short stacking energy: -140.077 Base-Backbone interact. energy: -0.268 local terms energy: -145.136292 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -608.666291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.666291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.666291 (E_RNA) where: Base-Base interactions energy: -356.717 where: short stacking energy: -138.225 Base-Backbone interact. energy: -0.378 local terms energy: -143.894262 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -596.762510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.762510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.762510 (E_RNA) where: Base-Base interactions energy: -345.386 where: short stacking energy: -143.521 Base-Backbone interact. energy: -0.230 local terms energy: -143.145910 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -584.580036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.580036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.180036 (E_RNA) where: Base-Base interactions energy: -341.683 where: short stacking energy: -143.631 Base-Backbone interact. energy: -0.379 local terms energy: -138.118683 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -588.954144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.954144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.554144 (E_RNA) where: Base-Base interactions energy: -335.139 where: short stacking energy: -139.140 Base-Backbone interact. energy: -0.059 local terms energy: -149.356505 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -535.103644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.103644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.703644 (E_RNA) where: Base-Base interactions energy: -307.388 where: short stacking energy: -124.189 Base-Backbone interact. energy: -0.343 local terms energy: -123.436851 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -487.189016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.189016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.989016 (E_RNA) where: Base-Base interactions energy: -279.146 where: short stacking energy: -108.272 Base-Backbone interact. energy: -0.092 local terms energy: -101.750843 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -654.477266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.477266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.277266 (E_RNA) where: Base-Base interactions energy: -382.617 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.019 local terms energy: -165.641201 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -649.187452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.187452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.787452 (E_RNA) where: Base-Base interactions energy: -382.168 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.386 local terms energy: -162.234270 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: -104.400 (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: 162 Temperature: 1.000000 Total energy: -644.097286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.097286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.097286 (E_RNA) where: Base-Base interactions energy: -383.568 where: short stacking energy: -158.436 Base-Backbone interact. energy: 0.371 local terms energy: -153.373952 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: -108.000 (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: 162 Temperature: 1.050000 Total energy: -621.542964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.542964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.142964 (E_RNA) where: Base-Base interactions energy: -362.849 where: short stacking energy: -139.263 Base-Backbone interact. energy: -0.450 local terms energy: -153.844375 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -606.242846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.242846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.842846 (E_RNA) where: Base-Base interactions energy: -355.122 where: short stacking energy: -137.862 Base-Backbone interact. energy: -0.006 local terms energy: -147.234632 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -598.241275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.241275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.041275 (E_RNA) where: Base-Base interactions energy: -346.477 where: short stacking energy: -137.699 Base-Backbone interact. energy: -0.002 local terms energy: -145.561834 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -600.389931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.389931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.189931 (E_RNA) where: Base-Base interactions energy: -349.224 where: short stacking energy: -142.624 Base-Backbone interact. energy: -0.005 local terms energy: -144.960793 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -585.004143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.004143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.204143 (E_RNA) where: Base-Base interactions energy: -338.372 where: short stacking energy: -134.505 Base-Backbone interact. energy: -1.839 local terms energy: -143.992850 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -480.775338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.775338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.975338 (E_RNA) where: Base-Base interactions energy: -271.789 where: short stacking energy: -101.675 Base-Backbone interact. energy: 0.405 local terms energy: -108.591752 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: -100.800 (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: 162 Temperature: 1.350000 Total energy: -518.099588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.099588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.899588 (E_RNA) where: Base-Base interactions energy: -292.992 where: short stacking energy: -105.432 Base-Backbone interact. energy: 2.043 local terms energy: -120.949911 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -27.697 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -661.072213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.072213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.072213 (E_RNA) where: Base-Base interactions energy: -382.982 where: short stacking energy: -159.038 Base-Backbone interact. energy: -0.342 local terms energy: -169.748133 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: -108.000 (S_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: 163 Temperature: 0.950000 Total energy: -650.950981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.950981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.950981 (E_RNA) where: Base-Base interactions energy: -372.743 where: short stacking energy: -150.334 Base-Backbone interact. energy: -0.240 local terms energy: -169.968785 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -641.139449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.139449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.139449 (E_RNA) where: Base-Base interactions energy: -365.308 where: short stacking energy: -146.127 Base-Backbone interact. energy: -0.126 local terms energy: -167.705919 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: -108.000 (S_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: 163 Temperature: 1.050000 Total energy: -616.693498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.693498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.493498 (E_RNA) where: Base-Base interactions energy: -350.204 where: short stacking energy: -136.788 Base-Backbone interact. energy: -0.122 local terms energy: -160.167023 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -611.998217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.998217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.598217 (E_RNA) where: Base-Base interactions energy: -368.953 where: short stacking energy: -142.550 Base-Backbone interact. energy: -0.723 local terms energy: -137.922990 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -611.449615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.449615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.449615 (E_RNA) where: Base-Base interactions energy: -355.413 where: short stacking energy: -145.324 Base-Backbone interact. energy: -0.489 local terms energy: -147.547226 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -601.272339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.272339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.272339 (E_RNA) where: Base-Base interactions energy: -344.048 where: short stacking energy: -136.833 Base-Backbone interact. energy: -0.124 local terms energy: -149.100719 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -578.820789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.820789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.420789 (E_RNA) where: Base-Base interactions energy: -334.709 where: short stacking energy: -139.596 Base-Backbone interact. energy: -0.007 local terms energy: -139.704711 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: -104.400 (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: 163 Temperature: 1.300000 Total energy: -503.896744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.896744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.496744 (E_RNA) where: Base-Base interactions energy: -289.419 where: short stacking energy: -115.302 Base-Backbone interact. energy: -0.418 local terms energy: -118.659495 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -540.926219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.926219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.326219 (E_RNA) where: Base-Base interactions energy: -305.191 where: short stacking energy: -113.514 Base-Backbone interact. energy: 0.032 local terms energy: -133.571977 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -649.362891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.362891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.362891 (E_RNA) where: Base-Base interactions energy: -383.400 where: short stacking energy: -159.689 Base-Backbone interact. energy: 0.906 local terms energy: -158.868436 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -651.982454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.982454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.782454 (E_RNA) where: Base-Base interactions energy: -392.110 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.031 local terms energy: -153.641641 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -626.054992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.054992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.854992 (E_RNA) where: Base-Base interactions energy: -366.056 where: short stacking energy: -150.329 Base-Backbone interact. energy: -0.236 local terms energy: -153.563162 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -636.379100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.379100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.379100 (E_RNA) where: Base-Base interactions energy: -381.596 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.001 local terms energy: -146.781702 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -621.941019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.941019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.741019 (E_RNA) where: Base-Base interactions energy: -369.505 where: short stacking energy: -139.044 Base-Backbone interact. energy: -0.388 local terms energy: -145.848083 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -612.095135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.095135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.895135 (E_RNA) where: Base-Base interactions energy: -355.296 where: short stacking energy: -145.220 Base-Backbone interact. energy: -0.864 local terms energy: -149.735600 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -596.450176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.450176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.450176 (E_RNA) where: Base-Base interactions energy: -350.056 where: short stacking energy: -141.565 Base-Backbone interact. energy: -0.011 local terms energy: -138.383346 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -572.863731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.863731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.663731 (E_RNA) where: Base-Base interactions energy: -343.171 where: short stacking energy: -135.584 Base-Backbone interact. energy: -0.076 local terms energy: -123.416049 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -541.821200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.821200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.621200 (E_RNA) where: Base-Base interactions energy: -310.620 where: short stacking energy: -110.488 Base-Backbone interact. energy: -1.938 local terms energy: -123.064114 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -522.665837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.665837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.865837 (E_RNA) where: Base-Base interactions energy: -307.343 where: short stacking energy: -122.043 Base-Backbone interact. energy: -0.095 local terms energy: -114.427610 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: -100.800 (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: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -655.408598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.408598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.208598 (E_RNA) where: Base-Base interactions energy: -392.933 where: short stacking energy: -148.478 Base-Backbone interact. energy: -0.022 local terms energy: -156.253677 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -644.756851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.756851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.756851 (E_RNA) where: Base-Base interactions energy: -375.021 where: short stacking energy: -152.154 Base-Backbone interact. energy: -0.125 local terms energy: -161.610954 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -637.808915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.808915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.208915 (E_RNA) where: Base-Base interactions energy: -374.592 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.245 local terms energy: -160.511427 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -628.853937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.853937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.453937 (E_RNA) where: Base-Base interactions energy: -362.010 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.575 local terms energy: -161.868131 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -611.001124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.001124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.601124 (E_RNA) where: Base-Base interactions energy: -357.918 where: short stacking energy: -130.570 Base-Backbone interact. energy: -0.102 local terms energy: -148.580583 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -613.558777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.558777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.958777 (E_RNA) where: Base-Base interactions energy: -349.536 where: short stacking energy: -136.091 Base-Backbone interact. energy: -0.576 local terms energy: -160.846862 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: -102.600 (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: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -593.792800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.792800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.192800 (E_RNA) where: Base-Base interactions energy: -345.646 where: short stacking energy: -138.288 Base-Backbone interact. energy: -0.125 local terms energy: -145.422622 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -580.909227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.909227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.909227 (E_RNA) where: Base-Base interactions energy: -337.219 where: short stacking energy: -136.632 Base-Backbone interact. energy: -1.252 local terms energy: -134.437819 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -536.193191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.193191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.393191 (E_RNA) where: Base-Base interactions energy: -307.549 where: short stacking energy: -121.475 Base-Backbone interact. energy: 0.735 local terms energy: -128.579871 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -493.781749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.781749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.781749 (E_RNA) where: Base-Base interactions energy: -285.775 where: short stacking energy: -107.481 Base-Backbone interact. energy: 0.742 local terms energy: -109.749078 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -655.666769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.666769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.466769 (E_RNA) where: Base-Base interactions energy: -382.696 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.140 local terms energy: -166.630650 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -657.524076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.524076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.524076 (E_RNA) where: Base-Base interactions energy: -385.127 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.000 local terms energy: -164.396233 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -638.243889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.243889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.043889 (E_RNA) where: Base-Base interactions energy: -376.280 where: short stacking energy: -150.712 Base-Backbone interact. energy: -0.318 local terms energy: -155.446592 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: -106.200 (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: 166 Temperature: 1.050000 Total energy: -609.516808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.516808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.516808 (E_RNA) where: Base-Base interactions energy: -361.030 where: short stacking energy: -147.067 Base-Backbone interact. energy: -0.252 local terms energy: -140.234800 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -623.587545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.587545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.587545 (E_RNA) where: Base-Base interactions energy: -355.337 where: short stacking energy: -139.728 Base-Backbone interact. energy: -1.532 local terms energy: -158.718570 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -609.867852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.867852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.067852 (E_RNA) where: Base-Base interactions energy: -353.115 where: short stacking energy: -141.300 Base-Backbone interact. energy: -0.467 local terms energy: -155.485527 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -580.456987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.456987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.856987 (E_RNA) where: Base-Base interactions energy: -352.191 where: short stacking energy: -143.058 Base-Backbone interact. energy: -0.787 local terms energy: -124.878696 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -579.431456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.431456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.231456 (E_RNA) where: Base-Base interactions energy: -343.930 where: short stacking energy: -136.965 Base-Backbone interact. energy: 1.983 local terms energy: -131.284357 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -515.022680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.022680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.022680 (E_RNA) where: Base-Base interactions energy: -282.504 where: short stacking energy: -114.208 Base-Backbone interact. energy: -0.463 local terms energy: -133.056221 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -503.130484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.130484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.330484 (E_RNA) where: Base-Base interactions energy: -292.068 where: short stacking energy: -110.683 Base-Backbone interact. energy: -0.571 local terms energy: -109.691379 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -648.693598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.693598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.693598 (E_RNA) where: Base-Base interactions energy: -377.349 where: short stacking energy: -157.901 Base-Backbone interact. energy: -0.003 local terms energy: -163.340957 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: -108.000 (S_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: 167 Temperature: 0.950000 Total energy: -646.493050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.493050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.493050 (E_RNA) where: Base-Base interactions energy: -378.157 where: short stacking energy: -158.487 Base-Backbone interact. energy: -0.005 local terms energy: -160.330985 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -638.366937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.366937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.966937 (E_RNA) where: Base-Base interactions energy: -370.888 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.084 local terms energy: -162.995025 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -624.521733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.521733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.321733 (E_RNA) where: Base-Base interactions energy: -360.322 where: short stacking energy: -146.458 Base-Backbone interact. energy: 0.221 local terms energy: -158.220567 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -609.659940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.659940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.459940 (E_RNA) where: Base-Base interactions energy: -359.182 where: short stacking energy: -138.995 Base-Backbone interact. energy: -1.238 local terms energy: -143.040104 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -586.408215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.408215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.008215 (E_RNA) where: Base-Base interactions energy: -345.911 where: short stacking energy: -136.546 Base-Backbone interact. energy: -0.237 local terms energy: -135.861194 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -595.468741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.468741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.268741 (E_RNA) where: Base-Base interactions energy: -340.050 where: short stacking energy: -137.909 Base-Backbone interact. energy: -1.316 local terms energy: -147.902841 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -541.451933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.451933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.251933 (E_RNA) where: Base-Base interactions energy: -303.746 where: short stacking energy: -118.012 Base-Backbone interact. energy: 0.182 local terms energy: -131.687552 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: -106.200 (S_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: 167 Temperature: 1.300000 Total energy: -547.294641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.294641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.894641 (E_RNA) where: Base-Base interactions energy: -324.496 where: short stacking energy: -135.783 Base-Backbone interact. energy: -0.014 local terms energy: -118.384579 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -482.193650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.193650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.993650 (E_RNA) where: Base-Base interactions energy: -270.017 where: short stacking energy: -97.658 Base-Backbone interact. energy: -0.848 local terms energy: -105.128118 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -664.527498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.527498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.527498 (E_RNA) where: Base-Base interactions energy: -390.524 where: short stacking energy: -156.874 Base-Backbone interact. energy: 0.309 local terms energy: -166.312564 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -654.967675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.967675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.967675 (E_RNA) where: Base-Base interactions energy: -370.461 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.005 local terms energy: -176.501873 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -637.443972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.443972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.443972 (E_RNA) where: Base-Base interactions energy: -367.713 where: short stacking energy: -146.746 Base-Backbone interact. energy: -0.005 local terms energy: -161.726515 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: -108.000 (S_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: 168 Temperature: 1.050000 Total energy: -631.141626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.141626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.141626 (E_RNA) where: Base-Base interactions energy: -367.117 where: short stacking energy: -147.487 Base-Backbone interact. energy: -0.260 local terms energy: -155.764785 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -600.327671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.327671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.127671 (E_RNA) where: Base-Base interactions energy: -343.777 where: short stacking energy: -133.906 Base-Backbone interact. energy: -0.106 local terms energy: -150.245444 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -601.247465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.247465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.647465 (E_RNA) where: Base-Base interactions energy: -351.268 where: short stacking energy: -141.862 Base-Backbone interact. energy: -0.435 local terms energy: -146.943725 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: -102.600 (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: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -582.895601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.895601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.495601 (E_RNA) where: Base-Base interactions energy: -339.514 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.522 local terms energy: -138.458915 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -546.876589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.876589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.476589 (E_RNA) where: Base-Base interactions energy: -322.285 where: short stacking energy: -122.413 Base-Backbone interact. energy: 0.190 local terms energy: -120.381937 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -512.952362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.952362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.352362 (E_RNA) where: Base-Base interactions energy: -305.202 where: short stacking energy: -119.139 Base-Backbone interact. energy: -0.265 local terms energy: -104.884737 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -564.382215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.382215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.982215 (E_RNA) where: Base-Base interactions energy: -330.834 where: short stacking energy: -124.171 Base-Backbone interact. energy: -0.341 local terms energy: -129.055115 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -649.895651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.895651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.895651 (E_RNA) where: Base-Base interactions energy: -375.214 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.000 local terms energy: -166.696219 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -648.062229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.062229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.062229 (E_RNA) where: Base-Base interactions energy: -387.602 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.175 local terms energy: -152.285095 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -623.107249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.107249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.307249 (E_RNA) where: Base-Base interactions energy: -368.997 where: short stacking energy: -148.076 Base-Backbone interact. energy: -0.574 local terms energy: -152.735831 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: -100.800 (S_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: 169 Temperature: 1.050000 Total energy: -614.523682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.523682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.123682 (E_RNA) where: Base-Base interactions energy: -367.002 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.029 local terms energy: -143.092840 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -609.509092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.509092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.109092 (E_RNA) where: Base-Base interactions energy: -357.556 where: short stacking energy: -149.151 Base-Backbone interact. energy: -0.799 local terms energy: -146.753555 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -608.705165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.705165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.505165 (E_RNA) where: Base-Base interactions energy: -355.760 where: short stacking energy: -145.524 Base-Backbone interact. energy: -0.298 local terms energy: -146.447175 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -576.920860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.920860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.320860 (E_RNA) where: Base-Base interactions energy: -328.914 where: short stacking energy: -127.440 Base-Backbone interact. energy: -0.463 local terms energy: -144.943386 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -546.581317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.581317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.581317 (E_RNA) where: Base-Base interactions energy: -338.761 where: short stacking energy: -130.900 Base-Backbone interact. energy: -0.030 local terms energy: -108.791083 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -528.797514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.797514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.197514 (E_RNA) where: Base-Base interactions energy: -316.991 where: short stacking energy: -117.740 Base-Backbone interact. energy: 0.085 local terms energy: -109.291701 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -583.344394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.344394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.144394 (E_RNA) where: Base-Base interactions energy: -341.626 where: short stacking energy: -129.917 Base-Backbone interact. energy: -0.049 local terms energy: -136.441700 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: -106.200 (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: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -654.211679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.211679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.211679 (E_RNA) where: Base-Base interactions energy: -388.311 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.001 local terms energy: -157.899102 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -642.623638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.623638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.623638 (E_RNA) where: Base-Base interactions energy: -376.644 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.002 local terms energy: -157.977198 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -621.118408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.118408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.118408 (E_RNA) where: Base-Base interactions energy: -360.557 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.592 local terms energy: -151.970353 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: -108.000 (S_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: 170 Temperature: 1.050000 Total energy: -632.191620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.191620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.191620 (E_RNA) where: Base-Base interactions energy: -367.765 where: short stacking energy: -149.890 Base-Backbone interact. energy: -0.029 local terms energy: -156.396959 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -623.057809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.057809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.057809 (E_RNA) where: Base-Base interactions energy: -362.079 where: short stacking energy: -142.959 Base-Backbone interact. energy: -0.021 local terms energy: -152.957131 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -609.358866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.358866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.358866 (E_RNA) where: Base-Base interactions energy: -360.234 where: short stacking energy: -142.994 Base-Backbone interact. energy: 1.495 local terms energy: -143.375892 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -552.097145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.097145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.297145 (E_RNA) where: Base-Base interactions energy: -327.005 where: short stacking energy: -132.958 Base-Backbone interact. energy: 0.015 local terms energy: -124.307270 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -581.694124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.694124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.894124 (E_RNA) where: Base-Base interactions energy: -336.730 where: short stacking energy: -138.126 Base-Backbone interact. energy: -0.322 local terms energy: -143.842118 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: -100.800 (S_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: 170 Temperature: 1.300000 Total energy: -579.139521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.139521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.539521 (E_RNA) where: Base-Base interactions energy: -338.785 where: short stacking energy: -132.584 Base-Backbone interact. energy: -0.391 local terms energy: -137.982831 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -515.564023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.564023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.764023 (E_RNA) where: Base-Base interactions energy: -310.570 where: short stacking energy: -116.809 Base-Backbone interact. energy: -0.964 local terms energy: -103.230594 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -1.099 tors. eta vs tors. theta energy: -26.251 Dist. restrs. and SS energy: -100.800 (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: 171 Temperature: 0.900000 Total energy: -642.843541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.843541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.843541 (E_RNA) where: Base-Base interactions energy: -372.355 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.421 local terms energy: -162.370066 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -641.547618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.547618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.347618 (E_RNA) where: Base-Base interactions energy: -372.599 where: short stacking energy: -159.844 Base-Backbone interact. energy: -0.001 local terms energy: -162.747892 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -610.085706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.085706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.085706 (E_RNA) where: Base-Base interactions energy: -354.499 where: short stacking energy: -141.865 Base-Backbone interact. energy: -0.116 local terms energy: -147.689596 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -622.714375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.714375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.714375 (E_RNA) where: Base-Base interactions energy: -362.151 where: short stacking energy: -143.025 Base-Backbone interact. energy: -0.788 local terms energy: -151.776233 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -605.506617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.506617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.306617 (E_RNA) where: Base-Base interactions energy: -346.079 where: short stacking energy: -144.384 Base-Backbone interact. energy: -0.240 local terms energy: -154.505128 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -602.358166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.358166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.358166 (E_RNA) where: Base-Base interactions energy: -350.299 where: short stacking energy: -135.901 Base-Backbone interact. energy: -0.011 local terms energy: -144.048830 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -578.858652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.858652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.258652 (E_RNA) where: Base-Base interactions energy: -349.455 where: short stacking energy: -137.201 Base-Backbone interact. energy: 0.882 local terms energy: -127.685104 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -578.494521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.494521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.094521 (E_RNA) where: Base-Base interactions energy: -335.019 where: short stacking energy: -128.641 Base-Backbone interact. energy: -0.371 local terms energy: -138.704977 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -579.580963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.580963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.580963 (E_RNA) where: Base-Base interactions energy: -330.365 where: short stacking energy: -133.288 Base-Backbone interact. energy: -0.087 local terms energy: -141.129192 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -502.544110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.544110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.744110 (E_RNA) where: Base-Base interactions energy: -295.051 where: short stacking energy: -113.159 Base-Backbone interact. energy: -0.363 local terms energy: -106.329678 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -659.899077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.899077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.699077 (E_RNA) where: Base-Base interactions energy: -380.726 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.001 local terms energy: -172.971282 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -642.178708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.178708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.778708 (E_RNA) where: Base-Base interactions energy: -383.096 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.002 local terms energy: -156.354885 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -632.248791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.248791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.048791 (E_RNA) where: Base-Base interactions energy: -368.527 where: short stacking energy: -153.259 Base-Backbone interact. energy: 1.441 local terms energy: -158.962549 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -619.645755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.645755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.245755 (E_RNA) where: Base-Base interactions energy: -370.608 where: short stacking energy: -151.639 Base-Backbone interact. energy: -0.001 local terms energy: -144.636621 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: -104.400 (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: 172 Temperature: 1.100000 Total energy: -614.139000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.139000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.939000 (E_RNA) where: Base-Base interactions energy: -369.185 where: short stacking energy: -155.894 Base-Backbone interact. energy: -0.010 local terms energy: -138.744253 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -594.111580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.111580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.911580 (E_RNA) where: Base-Base interactions energy: -351.177 where: short stacking energy: -145.630 Base-Backbone interact. energy: 1.894 local terms energy: -138.629395 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -607.843303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.843303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.443303 (E_RNA) where: Base-Base interactions energy: -357.532 where: short stacking energy: -143.438 Base-Backbone interact. energy: -0.801 local terms energy: -145.110253 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -544.841813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.841813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.041813 (E_RNA) where: Base-Base interactions energy: -316.520 where: short stacking energy: -120.374 Base-Backbone interact. energy: -0.584 local terms energy: -126.937822 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -517.118603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.118603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.318603 (E_RNA) where: Base-Base interactions energy: -292.834 where: short stacking energy: -109.881 Base-Backbone interact. energy: -2.066 local terms energy: -121.418405 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -565.765183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.765183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.165183 (E_RNA) where: Base-Base interactions energy: -320.496 where: short stacking energy: -131.800 Base-Backbone interact. energy: -0.111 local terms energy: -142.558228 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -649.995134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.995134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.995134 (E_RNA) where: Base-Base interactions energy: -374.293 where: short stacking energy: -161.399 Base-Backbone interact. energy: 0.247 local terms energy: -167.949236 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -53.082 Dist. restrs. and SS energy: -108.000 (S_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: 173 Temperature: 0.950000 Total energy: -636.008551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.008551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.808551 (E_RNA) where: Base-Base interactions energy: -372.099 where: short stacking energy: -148.719 Base-Backbone interact. energy: 0.380 local terms energy: -158.089558 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: -106.200 (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: 173 Temperature: 1.000000 Total energy: -638.344028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.344028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.344028 (E_RNA) where: Base-Base interactions energy: -363.054 where: short stacking energy: -153.755 Base-Backbone interact. energy: 1.143 local terms energy: -168.433078 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: -108.000 (S_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: -626.739089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.739089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.339089 (E_RNA) where: Base-Base interactions energy: -370.418 where: short stacking energy: -154.876 Base-Backbone interact. energy: -0.004 local terms energy: -151.916428 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: -104.400 (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: 173 Temperature: 1.100000 Total energy: -607.972997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.972997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.972997 (E_RNA) where: Base-Base interactions energy: -356.433 where: short stacking energy: -146.358 Base-Backbone interact. energy: -1.005 local terms energy: -142.535167 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -595.844976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.844976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.644976 (E_RNA) where: Base-Base interactions energy: -347.695 where: short stacking energy: -146.432 Base-Backbone interact. energy: -0.168 local terms energy: -143.134438 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -584.642103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.642103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.242103 (E_RNA) where: Base-Base interactions energy: -336.111 where: short stacking energy: -139.114 Base-Backbone interact. energy: -0.655 local terms energy: -143.475611 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -544.332116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.332116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.132116 (E_RNA) where: Base-Base interactions energy: -315.714 where: short stacking energy: -112.983 Base-Backbone interact. energy: 0.724 local terms energy: -123.142802 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -514.084422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.084422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.084422 (E_RNA) where: Base-Base interactions energy: -293.281 where: short stacking energy: -104.505 Base-Backbone interact. energy: -0.532 local terms energy: -112.272046 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: -108.000 (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: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -536.203439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.203439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.003439 (E_RNA) where: Base-Base interactions energy: -299.128 where: short stacking energy: -114.151 Base-Backbone interact. energy: 0.679 local terms energy: -131.554168 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -652.540605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.540605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.340605 (E_RNA) where: Base-Base interactions energy: -376.802 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.001 local terms energy: -169.537070 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -640.411877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.411877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.411877 (E_RNA) where: Base-Base interactions energy: -367.030 where: short stacking energy: -149.075 Base-Backbone interact. energy: -0.009 local terms energy: -165.372740 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -625.711866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.711866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.311866 (E_RNA) where: Base-Base interactions energy: -376.304 where: short stacking energy: -151.902 Base-Backbone interact. energy: 0.971 local terms energy: -145.979360 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -607.432898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.432898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.032898 (E_RNA) where: Base-Base interactions energy: -362.868 where: short stacking energy: -149.081 Base-Backbone interact. energy: -0.016 local terms energy: -140.148049 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: -104.400 (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: 174 Temperature: 1.100000 Total energy: -623.874789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.874789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.874789 (E_RNA) where: Base-Base interactions energy: -367.026 where: short stacking energy: -147.450 Base-Backbone interact. energy: -0.157 local terms energy: -148.691962 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -616.795430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.795430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.595430 (E_RNA) where: Base-Base interactions energy: -359.189 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.330 local terms energy: -151.075960 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: -106.200 (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: 174 Temperature: 1.200000 Total energy: -574.865913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.865913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.465913 (E_RNA) where: Base-Base interactions energy: -330.027 where: short stacking energy: -127.381 Base-Backbone interact. energy: 0.629 local terms energy: -141.067532 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -588.618302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.618302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.018302 (E_RNA) where: Base-Base interactions energy: -347.606 where: short stacking energy: -137.702 Base-Backbone interact. energy: -0.011 local terms energy: -138.400966 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -552.479112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.479112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.879112 (E_RNA) where: Base-Base interactions energy: -318.612 where: short stacking energy: -132.099 Base-Backbone interact. energy: -0.083 local terms energy: -131.184744 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -512.036767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.036767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.636767 (E_RNA) where: Base-Base interactions energy: -306.266 where: short stacking energy: -109.060 Base-Backbone interact. energy: 2.301 local terms energy: -103.671981 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -657.943813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.943813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.943813 (E_RNA) where: Base-Base interactions energy: -389.435 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.123 local terms energy: -160.385469 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: -108.000 (S_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: 175 Temperature: 0.950000 Total energy: -644.158486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.158486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.958486 (E_RNA) where: Base-Base interactions energy: -371.164 where: short stacking energy: -145.202 Base-Backbone interact. energy: -0.002 local terms energy: -166.799327 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -637.150565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.150565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.150565 (E_RNA) where: Base-Base interactions energy: -368.117 where: short stacking energy: -145.275 Base-Backbone interact. energy: -0.001 local terms energy: -161.033296 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: -108.000 (S_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: -624.372798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.372798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.172798 (E_RNA) where: Base-Base interactions energy: -372.343 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.173 local terms energy: -145.657061 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -621.043365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.043365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.043365 (E_RNA) where: Base-Base interactions energy: -370.666 where: short stacking energy: -145.046 Base-Backbone interact. energy: -0.224 local terms energy: -142.152896 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -612.677079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.677079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.677079 (E_RNA) where: Base-Base interactions energy: -358.273 where: short stacking energy: -148.608 Base-Backbone interact. energy: -0.532 local terms energy: -145.872157 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -558.737718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.737718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.537718 (E_RNA) where: Base-Base interactions energy: -320.990 where: short stacking energy: -128.256 Base-Backbone interact. energy: -0.018 local terms energy: -131.530275 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -572.265957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.265957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.665957 (E_RNA) where: Base-Base interactions energy: -331.205 where: short stacking energy: -133.520 Base-Backbone interact. energy: -0.031 local terms energy: -138.430072 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -582.386615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.386615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.386615 (E_RNA) where: Base-Base interactions energy: -351.889 where: short stacking energy: -134.443 Base-Backbone interact. energy: 0.388 local terms energy: -122.885994 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -542.545900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.545900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.545900 (E_RNA) where: Base-Base interactions energy: -304.945 where: short stacking energy: -110.439 Base-Backbone interact. energy: -0.779 local terms energy: -129.672321 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -659.848853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.848853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.648853 (E_RNA) where: Base-Base interactions energy: -393.381 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.002 local terms energy: -161.763862 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -631.902014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.902014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.902014 (E_RNA) where: Base-Base interactions energy: -370.694 where: short stacking energy: -146.911 Base-Backbone interact. energy: -0.011 local terms energy: -153.197479 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -629.720387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.720387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.720387 (E_RNA) where: Base-Base interactions energy: -365.123 where: short stacking energy: -147.615 Base-Backbone interact. energy: -0.588 local terms energy: -156.008817 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: -108.000 (S_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: -625.780459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.780459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.180459 (E_RNA) where: Base-Base interactions energy: -373.351 where: short stacking energy: -151.091 Base-Backbone interact. energy: -0.593 local terms energy: -149.236543 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: -102.600 (S_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: 176 Temperature: 1.100000 Total energy: -614.540550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.540550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.340550 (E_RNA) where: Base-Base interactions energy: -355.381 where: short stacking energy: -136.972 Base-Backbone interact. energy: 1.114 local terms energy: -154.073165 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -600.903991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.903991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.303991 (E_RNA) where: Base-Base interactions energy: -359.910 where: short stacking energy: -140.598 Base-Backbone interact. energy: -0.518 local terms energy: -137.876264 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: -102.600 (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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -595.400684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.400684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.000684 (E_RNA) where: Base-Base interactions energy: -340.150 where: short stacking energy: -141.439 Base-Backbone interact. energy: -0.356 local terms energy: -150.494942 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -549.533853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.533853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.533853 (E_RNA) where: Base-Base interactions energy: -324.701 where: short stacking energy: -115.898 Base-Backbone interact. energy: -0.281 local terms energy: -116.552534 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -547.186066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.186066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.186066 (E_RNA) where: Base-Base interactions energy: -324.492 where: short stacking energy: -126.652 Base-Backbone interact. energy: -1.372 local terms energy: -113.321680 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: -108.000 (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: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -555.788169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.788169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.188169 (E_RNA) where: Base-Base interactions energy: -328.869 where: short stacking energy: -121.960 Base-Backbone interact. energy: -0.081 local terms energy: -124.238301 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -651.106237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.106237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.106237 (E_RNA) where: Base-Base interactions energy: -380.385 where: short stacking energy: -153.850 Base-Backbone interact. energy: -0.007 local terms energy: -163.829709 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -639.552527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.552527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.552527 (E_RNA) where: Base-Base interactions energy: -367.606 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.228 local terms energy: -163.718533 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -631.269554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.269554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.869554 (E_RNA) where: Base-Base interactions energy: -377.987 where: short stacking energy: -150.559 Base-Backbone interact. energy: -0.637 local terms energy: -148.245643 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -627.241998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.241998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.041998 (E_RNA) where: Base-Base interactions energy: -368.716 where: short stacking energy: -154.854 Base-Backbone interact. energy: 0.749 local terms energy: -153.075165 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -602.401352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.401352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.001352 (E_RNA) where: Base-Base interactions energy: -356.071 where: short stacking energy: -128.886 Base-Backbone interact. energy: -0.296 local terms energy: -141.633723 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -601.314654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.314654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.714654 (E_RNA) where: Base-Base interactions energy: -344.482 where: short stacking energy: -142.629 Base-Backbone interact. energy: -0.298 local terms energy: -153.934822 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: -102.600 (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: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -583.987986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.987986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.787986 (E_RNA) where: Base-Base interactions energy: -358.365 where: short stacking energy: -146.362 Base-Backbone interact. energy: -0.012 local terms energy: -119.411015 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -541.744693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.744693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.544693 (E_RNA) where: Base-Base interactions energy: -318.931 where: short stacking energy: -126.321 Base-Backbone interact. energy: 1.706 local terms energy: -128.043009 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -28.718 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -535.079887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.079887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.079887 (E_RNA) where: Base-Base interactions energy: -314.507 where: short stacking energy: -124.303 Base-Backbone interact. energy: -0.212 local terms energy: -121.360728 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: -99.000 (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: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -557.405998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.405998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.405998 (E_RNA) where: Base-Base interactions energy: -333.161 where: short stacking energy: -128.346 Base-Backbone interact. energy: -0.158 local terms energy: -125.784322 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -653.524061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.524061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.124061 (E_RNA) where: Base-Base interactions energy: -373.700 where: short stacking energy: -151.533 Base-Backbone interact. energy: -0.786 local terms energy: -174.637299 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -646.162692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.162692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.162692 (E_RNA) where: Base-Base interactions energy: -384.662 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.009 local terms energy: -153.491646 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -629.683403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.683403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.683403 (E_RNA) where: Base-Base interactions energy: -366.491 where: short stacking energy: -151.323 Base-Backbone interact. energy: -0.036 local terms energy: -155.156452 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -623.881087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.881087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.881087 (E_RNA) where: Base-Base interactions energy: -367.200 where: short stacking energy: -149.735 Base-Backbone interact. energy: -0.041 local terms energy: -148.788557 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -603.541407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.541407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.341407 (E_RNA) where: Base-Base interactions energy: -343.725 where: short stacking energy: -134.303 Base-Backbone interact. energy: -0.569 local terms energy: -153.047611 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -610.659659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.659659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.659659 (E_RNA) where: Base-Base interactions energy: -365.559 where: short stacking energy: -132.735 Base-Backbone interact. energy: -0.700 local terms energy: -136.399904 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -547.490415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.490415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.090415 (E_RNA) where: Base-Base interactions energy: -310.411 where: short stacking energy: -120.045 Base-Backbone interact. energy: -0.473 local terms energy: -132.205954 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -568.119455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.119455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.319455 (E_RNA) where: Base-Base interactions energy: -315.229 where: short stacking energy: -128.114 Base-Backbone interact. energy: -0.441 local terms energy: -151.648810 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -565.891316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.891316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.491316 (E_RNA) where: Base-Base interactions energy: -339.282 where: short stacking energy: -128.613 Base-Backbone interact. energy: 0.058 local terms energy: -122.267094 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -526.434609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.434609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.234609 (E_RNA) where: Base-Base interactions energy: -307.397 where: short stacking energy: -112.398 Base-Backbone interact. energy: 3.329 local terms energy: -116.166069 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -658.793841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.793841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.593841 (E_RNA) where: Base-Base interactions energy: -392.294 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.806 local terms energy: -159.493497 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -644.321571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.321571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.321571 (E_RNA) where: Base-Base interactions energy: -377.029 where: short stacking energy: -146.043 Base-Backbone interact. energy: -0.607 local terms energy: -158.685514 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -633.999045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.999045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.599045 (E_RNA) where: Base-Base interactions energy: -373.692 where: short stacking energy: -153.498 Base-Backbone interact. energy: 0.017 local terms energy: -155.924586 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -624.160648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.160648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.160648 (E_RNA) where: Base-Base interactions energy: -357.765 where: short stacking energy: -145.312 Base-Backbone interact. energy: -0.282 local terms energy: -158.113520 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -624.324029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.324029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.324029 (E_RNA) where: Base-Base interactions energy: -374.096 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.832 local terms energy: -141.396534 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -607.681310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.681310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.681310 (E_RNA) where: Base-Base interactions energy: -362.470 where: short stacking energy: -142.513 Base-Backbone interact. energy: -0.099 local terms energy: -137.112145 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -578.568944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.568944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.368944 (E_RNA) where: Base-Base interactions energy: -337.787 where: short stacking energy: -135.605 Base-Backbone interact. energy: 3.646 local terms energy: -138.227561 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -573.363130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.163130 (E_RNA) where: Base-Base interactions energy: -329.504 where: short stacking energy: -134.334 Base-Backbone interact. energy: -0.160 local terms energy: -137.499019 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -555.459874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.459874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.859874 (E_RNA) where: Base-Base interactions energy: -327.685 where: short stacking energy: -135.148 Base-Backbone interact. energy: 1.479 local terms energy: -126.653426 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -518.771676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.771676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.171676 (E_RNA) where: Base-Base interactions energy: -294.363 where: short stacking energy: -111.281 Base-Backbone interact. energy: 2.703 local terms energy: -124.512144 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -651.254685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.254685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.254685 (E_RNA) where: Base-Base interactions energy: -373.929 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.242 local terms energy: -169.083868 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: -108.000 (S_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: 180 Temperature: 0.950000 Total energy: -643.554244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.554244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.354244 (E_RNA) where: Base-Base interactions energy: -370.917 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.004 local terms energy: -166.433390 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: -106.200 (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: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -634.440972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.440972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.240972 (E_RNA) where: Base-Base interactions energy: -370.489 where: short stacking energy: -150.403 Base-Backbone interact. energy: -0.014 local terms energy: -157.738206 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -615.300319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.300319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.300319 (E_RNA) where: Base-Base interactions energy: -360.975 where: short stacking energy: -139.193 Base-Backbone interact. energy: -0.907 local terms energy: -145.418535 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -619.259417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.259417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.059417 (E_RNA) where: Base-Base interactions energy: -364.435 where: short stacking energy: -141.514 Base-Backbone interact. energy: -0.148 local terms energy: -148.476113 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -614.475535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.475535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.475535 (E_RNA) where: Base-Base interactions energy: -355.479 where: short stacking energy: -151.201 Base-Backbone interact. energy: 0.286 local terms energy: -151.282243 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -608.849568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.849568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.849568 (E_RNA) where: Base-Base interactions energy: -359.737 where: short stacking energy: -131.964 Base-Backbone interact. energy: -0.394 local terms energy: -140.718441 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -550.985783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.985783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.985783 (E_RNA) where: Base-Base interactions energy: -323.424 where: short stacking energy: -134.098 Base-Backbone interact. energy: 6.652 local terms energy: -135.213928 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -576.091141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.091141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.491141 (E_RNA) where: Base-Base interactions energy: -332.185 where: short stacking energy: -129.138 Base-Backbone interact. energy: 0.360 local terms energy: -141.666020 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -522.258930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.258930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.658930 (E_RNA) where: Base-Base interactions energy: -291.549 where: short stacking energy: -108.639 Base-Backbone interact. energy: -1.328 local terms energy: -126.781852 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -655.166130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.166130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.166130 (E_RNA) where: Base-Base interactions energy: -387.662 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.041 local terms energy: -159.462805 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: -108.000 (S_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: 181 Temperature: 0.950000 Total energy: -656.860103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.860103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.860103 (E_RNA) where: Base-Base interactions energy: -384.170 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.041 local terms energy: -164.649144 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -637.287579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.287579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.287579 (E_RNA) where: Base-Base interactions energy: -380.489 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.001 local terms energy: -148.797685 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: -108.000 (S_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: -631.267312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.267312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.267312 (E_RNA) where: Base-Base interactions energy: -375.756 where: short stacking energy: -148.141 Base-Backbone interact. energy: -0.223 local terms energy: -147.288619 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -605.261689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.261689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.661689 (E_RNA) where: Base-Base interactions energy: -354.766 where: short stacking energy: -139.655 Base-Backbone interact. energy: -0.017 local terms energy: -147.879142 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: -102.600 (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: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -613.861607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.861607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.861607 (E_RNA) where: Base-Base interactions energy: -365.917 where: short stacking energy: -138.890 Base-Backbone interact. energy: -0.098 local terms energy: -139.846248 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -585.732346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.732346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.732346 (E_RNA) where: Base-Base interactions energy: -325.980 where: short stacking energy: -128.546 Base-Backbone interact. energy: -0.514 local terms energy: -151.237869 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -570.580654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.580654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.980654 (E_RNA) where: Base-Base interactions energy: -335.619 where: short stacking energy: -133.437 Base-Backbone interact. energy: -0.419 local terms energy: -131.943165 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -551.890339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.890339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.690339 (E_RNA) where: Base-Base interactions energy: -318.386 where: short stacking energy: -121.243 Base-Backbone interact. energy: 0.344 local terms energy: -127.648381 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -528.496138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.496138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.696138 (E_RNA) where: Base-Base interactions energy: -302.987 where: short stacking energy: -126.193 Base-Backbone interact. energy: -0.253 local terms energy: -124.456536 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -659.467201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.467201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.267201 (E_RNA) where: Base-Base interactions energy: -386.496 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.291 local terms energy: -166.480044 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -649.357987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.357987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.357987 (E_RNA) where: Base-Base interactions energy: -380.937 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.003 local terms energy: -160.417550 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -631.877838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.877838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.877838 (E_RNA) where: Base-Base interactions energy: -370.163 where: short stacking energy: -142.670 Base-Backbone interact. energy: -0.233 local terms energy: -153.481903 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -626.629641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.629641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.629641 (E_RNA) where: Base-Base interactions energy: -364.473 where: short stacking energy: -144.000 Base-Backbone interact. energy: -0.803 local terms energy: -153.353597 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -621.287139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.287139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.287139 (E_RNA) where: Base-Base interactions energy: -368.600 where: short stacking energy: -138.952 Base-Backbone interact. energy: 2.023 local terms energy: -146.709517 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -584.799131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.799131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.199131 (E_RNA) where: Base-Base interactions energy: -334.996 where: short stacking energy: -135.043 Base-Backbone interact. energy: -1.570 local terms energy: -145.632273 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: -102.600 (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: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -591.701284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.701284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.701285 (E_RNA) where: Base-Base interactions energy: -338.698 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.217 local terms energy: -144.786983 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -556.775561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.775561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.775561 (E_RNA) where: Base-Base interactions energy: -328.184 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.112 local terms energy: -120.479709 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -529.103481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.103481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.103481 (E_RNA) where: Base-Base interactions energy: -305.439 where: short stacking energy: -114.410 Base-Backbone interact. energy: -0.170 local terms energy: -124.494663 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -525.065346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.065346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.265346 (E_RNA) where: Base-Base interactions energy: -308.542 where: short stacking energy: -115.050 Base-Backbone interact. energy: 0.002 local terms energy: -115.726017 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -650.089728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.089728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.089728 (E_RNA) where: Base-Base interactions energy: -379.011 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.378 local terms energy: -162.700772 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: -108.000 (S_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: 183 Temperature: 0.950000 Total energy: -644.022736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.022736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.022736 (E_RNA) where: Base-Base interactions energy: -373.203 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.119 local terms energy: -162.700735 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -639.046371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.046371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.846371 (E_RNA) where: Base-Base interactions energy: -366.931 where: short stacking energy: -143.705 Base-Backbone interact. energy: -0.281 local terms energy: -165.634354 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -630.772075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.772075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.772075 (E_RNA) where: Base-Base interactions energy: -369.357 where: short stacking energy: -147.524 Base-Backbone interact. energy: -0.233 local terms energy: -153.181589 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -611.373787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.373787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.973787 (E_RNA) where: Base-Base interactions energy: -364.576 where: short stacking energy: -139.441 Base-Backbone interact. energy: -0.087 local terms energy: -142.310830 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -621.350484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.350484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.350484 (E_RNA) where: Base-Base interactions energy: -361.227 where: short stacking energy: -148.113 Base-Backbone interact. energy: -0.708 local terms energy: -151.415287 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -588.164667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.164667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.964667 (E_RNA) where: Base-Base interactions energy: -341.936 where: short stacking energy: -132.434 Base-Backbone interact. energy: -0.074 local terms energy: -139.954701 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -547.994382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.994382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.794382 (E_RNA) where: Base-Base interactions energy: -321.895 where: short stacking energy: -117.444 Base-Backbone interact. energy: 1.199 local terms energy: -123.507298 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.409 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -555.326829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.326829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.326829 (E_RNA) where: Base-Base interactions energy: -324.434 where: short stacking energy: -130.152 Base-Backbone interact. energy: -0.227 local terms energy: -122.666653 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: -108.000 (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: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -506.150881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.150881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.150881 (E_RNA) where: Base-Base interactions energy: -287.042 where: short stacking energy: -109.566 Base-Backbone interact. energy: -0.423 local terms energy: -110.685595 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -655.458857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.458857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.258857 (E_RNA) where: Base-Base interactions energy: -379.340 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.291 local terms energy: -169.627257 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -641.813415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.813415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.813415 (E_RNA) where: Base-Base interactions energy: -377.958 where: short stacking energy: -151.451 Base-Backbone interact. energy: -0.098 local terms energy: -155.757856 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -627.926204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.926204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.326204 (E_RNA) where: Base-Base interactions energy: -379.000 where: short stacking energy: -151.328 Base-Backbone interact. energy: -0.027 local terms energy: -146.299058 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -622.801083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.801083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.401083 (E_RNA) where: Base-Base interactions energy: -362.988 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.066 local terms energy: -155.347088 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: -104.400 (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: 184 Temperature: 1.100000 Total energy: -612.333705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.333705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.133705 (E_RNA) where: Base-Base interactions energy: -354.263 where: short stacking energy: -139.852 Base-Backbone interact. energy: -0.024 local terms energy: -151.846362 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -617.991182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.991182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.791182 (E_RNA) where: Base-Base interactions energy: -360.073 where: short stacking energy: -141.151 Base-Backbone interact. energy: 0.148 local terms energy: -151.866963 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -572.472956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.472956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.272956 (E_RNA) where: Base-Base interactions energy: -321.724 where: short stacking energy: -125.895 Base-Backbone interact. energy: -0.533 local terms energy: -144.015533 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -585.679250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.679250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.279250 (E_RNA) where: Base-Base interactions energy: -343.851 where: short stacking energy: -125.726 Base-Backbone interact. energy: -0.127 local terms energy: -137.300683 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: -104.400 (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: 184 Temperature: 1.300000 Total energy: -504.300430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.300430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.500430 (E_RNA) where: Base-Base interactions energy: -300.006 where: short stacking energy: -105.968 Base-Backbone interact. energy: -0.514 local terms energy: -102.980740 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: -100.800 (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: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -544.143403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.143403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.143403 (E_RNA) where: Base-Base interactions energy: -313.563 where: short stacking energy: -118.237 Base-Backbone interact. energy: 0.326 local terms energy: -122.905975 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -655.752459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.752459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.752459 (E_RNA) where: Base-Base interactions energy: -378.524 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.307 local terms energy: -168.921591 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: -108.000 (S_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: 185 Temperature: 0.950000 Total energy: -636.123070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.123070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.923070 (E_RNA) where: Base-Base interactions energy: -378.149 where: short stacking energy: -138.267 Base-Backbone interact. energy: -0.382 local terms energy: -151.391822 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -627.891888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.891888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.691888 (E_RNA) where: Base-Base interactions energy: -367.071 where: short stacking energy: -141.714 Base-Backbone interact. energy: -0.057 local terms energy: -154.564194 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: -106.200 (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: 185 Temperature: 1.050000 Total energy: -630.150008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.150008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.950008 (E_RNA) where: Base-Base interactions energy: -355.589 where: short stacking energy: -143.834 Base-Backbone interact. energy: -0.149 local terms energy: -168.211977 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -602.583399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.583399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.583399 (E_RNA) where: Base-Base interactions energy: -351.188 where: short stacking energy: -146.010 Base-Backbone interact. energy: -0.445 local terms energy: -142.950310 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -607.237755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.237755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.837755 (E_RNA) where: Base-Base interactions energy: -368.606 where: short stacking energy: -147.639 Base-Backbone interact. energy: -0.112 local terms energy: -134.120159 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -563.725295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.725295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.125295 (E_RNA) where: Base-Base interactions energy: -335.614 where: short stacking energy: -131.968 Base-Backbone interact. energy: 1.214 local terms energy: -127.259739 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: -102.600 (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: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -581.930934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.930934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.730934 (E_RNA) where: Base-Base interactions energy: -341.465 where: short stacking energy: -127.624 Base-Backbone interact. energy: -0.099 local terms energy: -134.166921 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -522.800612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.800612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.800612 (E_RNA) where: Base-Base interactions energy: -301.038 where: short stacking energy: -123.725 Base-Backbone interact. energy: -0.287 local terms energy: -113.475328 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: -108.000 (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: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -554.903405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.903405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.703405 (E_RNA) where: Base-Base interactions energy: -326.472 where: short stacking energy: -134.330 Base-Backbone interact. energy: -0.094 local terms energy: -122.137594 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -638.021061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.021061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.421061 (E_RNA) where: Base-Base interactions energy: -378.429 where: short stacking energy: -147.117 Base-Backbone interact. energy: -0.656 local terms energy: -156.336031 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -642.776508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.776508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.576508 (E_RNA) where: Base-Base interactions energy: -378.890 where: short stacking energy: -149.597 Base-Backbone interact. energy: -0.097 local terms energy: -157.589403 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: -106.200 (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: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -649.109828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.109828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.109828 (E_RNA) where: Base-Base interactions energy: -370.666 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.000 local terms energy: -170.534375 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -628.291701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.291701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.291701 (E_RNA) where: Base-Base interactions energy: -369.367 where: short stacking energy: -145.498 Base-Backbone interact. energy: -0.271 local terms energy: -150.654227 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -611.957462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.957462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.957462 (E_RNA) where: Base-Base interactions energy: -353.784 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.086 local terms energy: -150.087731 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -597.655415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.655415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.655415 (E_RNA) where: Base-Base interactions energy: -346.648 where: short stacking energy: -145.486 Base-Backbone interact. energy: -0.002 local terms energy: -143.004983 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -580.525287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.525287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.325287 (E_RNA) where: Base-Base interactions energy: -340.264 where: short stacking energy: -139.390 Base-Backbone interact. energy: 0.010 local terms energy: -134.071021 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -556.853590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.853590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.653590 (E_RNA) where: Base-Base interactions energy: -315.830 where: short stacking energy: -123.200 Base-Backbone interact. energy: -0.390 local terms energy: -134.433974 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -564.912649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.912649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.712649 (E_RNA) where: Base-Base interactions energy: -337.355 where: short stacking energy: -146.129 Base-Backbone interact. energy: -0.010 local terms energy: -121.347086 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -533.935881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.935881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.935881 (E_RNA) where: Base-Base interactions energy: -304.606 where: short stacking energy: -111.975 Base-Backbone interact. energy: 0.710 local terms energy: -122.039307 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -637.958582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.958582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.758582 (E_RNA) where: Base-Base interactions energy: -375.029 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.538 local terms energy: -156.191575 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -644.500417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.500417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.500417 (E_RNA) where: Base-Base interactions energy: -375.361 where: short stacking energy: -155.543 Base-Backbone interact. energy: -0.122 local terms energy: -161.017541 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -646.483141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.483141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.483141 (E_RNA) where: Base-Base interactions energy: -379.386 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.001 local terms energy: -159.095557 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: -108.000 (S_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: 187 Temperature: 1.050000 Total energy: -611.114068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.114068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.714068 (E_RNA) where: Base-Base interactions energy: -361.919 where: short stacking energy: -138.837 Base-Backbone interact. energy: -0.189 local terms energy: -144.605302 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -612.501776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.501776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.501776 (E_RNA) where: Base-Base interactions energy: -353.575 where: short stacking energy: -145.951 Base-Backbone interact. energy: -0.068 local terms energy: -150.859165 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -604.355718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.355718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.155718 (E_RNA) where: Base-Base interactions energy: -348.599 where: short stacking energy: -142.448 Base-Backbone interact. energy: 0.139 local terms energy: -149.695908 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -564.665492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.665492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.465492 (E_RNA) where: Base-Base interactions energy: -324.651 where: short stacking energy: -129.858 Base-Backbone interact. energy: -0.293 local terms energy: -133.521603 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -590.251733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.251733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.851733 (E_RNA) where: Base-Base interactions energy: -348.391 where: short stacking energy: -144.002 Base-Backbone interact. energy: -0.247 local terms energy: -137.920612 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -516.814265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.814265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.014265 (E_RNA) where: Base-Base interactions energy: -307.343 where: short stacking energy: -117.417 Base-Backbone interact. energy: 4.548 local terms energy: -113.218945 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -507.339639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.339639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.939639 (E_RNA) where: Base-Base interactions energy: -291.016 where: short stacking energy: -111.700 Base-Backbone interact. energy: -0.243 local terms energy: -111.680828 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -657.620745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.620745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.620745 (E_RNA) where: Base-Base interactions energy: -380.881 where: short stacking energy: -154.607 Base-Backbone interact. energy: -0.012 local terms energy: -168.727457 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: -108.000 (S_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: 188 Temperature: 0.950000 Total energy: -625.866392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.866392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.866392 (E_RNA) where: Base-Base interactions energy: -384.084 where: short stacking energy: -140.987 Base-Backbone interact. energy: -0.113 local terms energy: -133.669939 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -620.772509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.772509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.772509 (E_RNA) where: Base-Base interactions energy: -362.508 where: short stacking energy: -144.663 Base-Backbone interact. energy: -0.568 local terms energy: -149.696486 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -628.599171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.599171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.199171 (E_RNA) where: Base-Base interactions energy: -367.395 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.010 local terms energy: -156.794041 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: -104.400 (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: 188 Temperature: 1.100000 Total energy: -607.745144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.745144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.345144 (E_RNA) where: Base-Base interactions energy: -349.083 where: short stacking energy: -136.742 Base-Backbone interact. energy: -0.395 local terms energy: -153.866764 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -623.639136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.639136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.439136 (E_RNA) where: Base-Base interactions energy: -361.264 where: short stacking energy: -149.774 Base-Backbone interact. energy: -0.076 local terms energy: -156.294768 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -589.688342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.688342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.688342 (E_RNA) where: Base-Base interactions energy: -335.473 where: short stacking energy: -136.967 Base-Backbone interact. energy: -0.135 local terms energy: -146.943127 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -507.459567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.459567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.259567 (E_RNA) where: Base-Base interactions energy: -291.709 where: short stacking energy: -117.246 Base-Backbone interact. energy: -0.807 local terms energy: -117.743427 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. 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: -529.697132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.697132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.097132 (E_RNA) where: Base-Base interactions energy: -305.011 where: short stacking energy: -117.534 Base-Backbone interact. energy: 0.018 local terms energy: -123.330420 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -488.966309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.966309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.966309 (E_RNA) where: Base-Base interactions energy: -269.953 where: short stacking energy: -105.913 Base-Backbone interact. energy: -0.170 local terms energy: -119.842871 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -655.847696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.847696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.847696 (E_RNA) where: Base-Base interactions energy: -380.619 where: short stacking energy: -155.591 Base-Backbone interact. energy: -0.002 local terms energy: -167.226989 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -53.240 Dist. restrs. and SS energy: -108.000 (S_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: 189 Temperature: 0.950000 Total energy: -629.059573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.059573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.059573 (E_RNA) where: Base-Base interactions energy: -368.016 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.582 local terms energy: -152.462101 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -617.315793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.315793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.315793 (E_RNA) where: Base-Base interactions energy: -363.748 where: short stacking energy: -142.344 Base-Backbone interact. energy: -0.095 local terms energy: -145.472241 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: -108.000 (S_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: 189 Temperature: 1.050000 Total energy: -617.690964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.690964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.690964 (E_RNA) where: Base-Base interactions energy: -360.010 where: short stacking energy: -149.554 Base-Backbone interact. energy: -0.976 local terms energy: -148.704971 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -621.861353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.861353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.861353 (E_RNA) where: Base-Base interactions energy: -363.109 where: short stacking energy: -148.730 Base-Backbone interact. energy: -0.219 local terms energy: -150.533605 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -603.502647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.502647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.102647 (E_RNA) where: Base-Base interactions energy: -361.363 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.792 local terms energy: -136.948013 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -594.141081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.141081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.941081 (E_RNA) where: Base-Base interactions energy: -351.499 where: short stacking energy: -146.661 Base-Backbone interact. energy: -0.023 local terms energy: -136.419695 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -529.287122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.287122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.887122 (E_RNA) where: Base-Base interactions energy: -297.325 where: short stacking energy: -113.376 Base-Backbone interact. energy: -1.742 local terms energy: -125.913573 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -514.232658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.232658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.432658 (E_RNA) where: Base-Base interactions energy: -286.026 where: short stacking energy: -111.375 Base-Backbone interact. energy: -0.385 local terms energy: -127.021385 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -505.288498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.288498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.288498 (E_RNA) where: Base-Base interactions energy: -293.768 where: short stacking energy: -113.747 Base-Backbone interact. energy: -0.285 local terms energy: -112.235797 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -663.261580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.261580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.261580 (E_RNA) where: Base-Base interactions energy: -381.768 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.002 local terms energy: -173.491456 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: -108.000 (S_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: 190 Temperature: 0.950000 Total energy: -619.461081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.461081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.861081 (E_RNA) where: Base-Base interactions energy: -351.469 where: short stacking energy: -144.752 Base-Backbone interact. energy: -0.104 local terms energy: -165.288410 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -636.236298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.236298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.036298 (E_RNA) where: Base-Base interactions energy: -365.929 where: short stacking energy: -147.854 Base-Backbone interact. energy: 1.972 local terms energy: -166.078425 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -618.050574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.050574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.450574 (E_RNA) where: Base-Base interactions energy: -365.306 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.378 local terms energy: -149.766715 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -615.849592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.849592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.649592 (E_RNA) where: Base-Base interactions energy: -361.836 where: short stacking energy: -153.207 Base-Backbone interact. energy: -0.431 local terms energy: -147.548713 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -611.461781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.461781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.261781 (E_RNA) where: Base-Base interactions energy: -342.140 where: short stacking energy: -151.539 Base-Backbone interact. energy: -0.001 local terms energy: -163.121095 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -595.913463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.913463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.913463 (E_RNA) where: Base-Base interactions energy: -350.580 where: short stacking energy: -133.015 Base-Backbone interact. energy: -0.006 local terms energy: -137.327532 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -549.620325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.620325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.220325 (E_RNA) where: Base-Base interactions energy: -317.161 where: short stacking energy: -124.262 Base-Backbone interact. energy: 0.093 local terms energy: -128.342112 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -513.746498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.746498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.746498 (E_RNA) where: Base-Base interactions energy: -287.822 where: short stacking energy: -110.550 Base-Backbone interact. energy: -0.909 local terms energy: -126.015666 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -498.833508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.833508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.233508 (E_RNA) where: Base-Base interactions energy: -279.070 where: short stacking energy: -107.115 Base-Backbone interact. energy: -0.327 local terms energy: -116.837021 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -639.312180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.312180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.112180 (E_RNA) where: Base-Base interactions energy: -376.825 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.282 local terms energy: -156.004886 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -656.229099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.229099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.229099 (E_RNA) where: Base-Base interactions energy: -383.259 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.015 local terms energy: -164.954664 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -632.751220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.751220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.751220 (E_RNA) where: Base-Base interactions energy: -358.783 where: short stacking energy: -143.323 Base-Backbone interact. energy: -0.305 local terms energy: -165.662853 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: -108.000 (S_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: -615.338586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.338586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.938586 (E_RNA) where: Base-Base interactions energy: -360.852 where: short stacking energy: -148.591 Base-Backbone interact. energy: -0.307 local terms energy: -155.109186 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -607.133168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.133168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.333168 (E_RNA) where: Base-Base interactions energy: -364.745 where: short stacking energy: -142.575 Base-Backbone interact. energy: -0.164 local terms energy: -141.424210 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -618.602119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.602119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.602119 (E_RNA) where: Base-Base interactions energy: -356.122 where: short stacking energy: -136.560 Base-Backbone interact. energy: -0.001 local terms energy: -154.478367 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -594.725048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.725048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.725048 (E_RNA) where: Base-Base interactions energy: -337.496 where: short stacking energy: -142.987 Base-Backbone interact. energy: -0.002 local terms energy: -158.661710 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -530.726738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.726738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.526738 (E_RNA) where: Base-Base interactions energy: -303.642 where: short stacking energy: -115.810 Base-Backbone interact. energy: -0.372 local terms energy: -120.512174 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -526.621796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.621796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.221796 (E_RNA) where: Base-Base interactions energy: -299.225 where: short stacking energy: -108.467 Base-Backbone interact. energy: -1.429 local terms energy: -121.719497 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -510.359107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.359107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.959107 (E_RNA) where: Base-Base interactions energy: -283.219 where: short stacking energy: -104.742 Base-Backbone interact. energy: -1.048 local terms energy: -121.692171 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -651.262872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.262872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.862872 (E_RNA) where: Base-Base interactions energy: -379.742 where: short stacking energy: -159.147 Base-Backbone interact. energy: -0.007 local terms energy: -167.114462 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -644.711271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.711271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.511271 (E_RNA) where: Base-Base interactions energy: -379.006 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.003 local terms energy: -159.502256 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -631.693187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.693187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.693187 (E_RNA) where: Base-Base interactions energy: -376.680 where: short stacking energy: -157.897 Base-Backbone interact. energy: 0.106 local terms energy: -148.026129 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -624.585235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.585235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.585235 (E_RNA) where: Base-Base interactions energy: -371.495 where: short stacking energy: -146.032 Base-Backbone interact. energy: -0.112 local terms energy: -144.977706 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -605.315166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.315166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.115166 (E_RNA) where: Base-Base interactions energy: -346.906 where: short stacking energy: -145.772 Base-Backbone interact. energy: -0.002 local terms energy: -152.207524 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -599.597626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.597626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.997626 (E_RNA) where: Base-Base interactions energy: -352.771 where: short stacking energy: -131.212 Base-Backbone interact. energy: -0.697 local terms energy: -143.528948 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: -102.600 (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: 192 Temperature: 1.200000 Total energy: -600.735489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.735489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.135489 (E_RNA) where: Base-Base interactions energy: -348.355 where: short stacking energy: -144.804 Base-Backbone interact. energy: -0.440 local terms energy: -149.340038 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -534.948240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.948240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.148240 (E_RNA) where: Base-Base interactions energy: -307.428 where: short stacking energy: -115.356 Base-Backbone interact. energy: -0.077 local terms energy: -126.643313 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -526.570266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.570266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.170266 (E_RNA) where: Base-Base interactions energy: -302.011 where: short stacking energy: -118.004 Base-Backbone interact. energy: -0.021 local terms energy: -120.138138 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -520.035993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.035993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.035993 (E_RNA) where: Base-Base interactions energy: -301.855 where: short stacking energy: -104.057 Base-Backbone interact. energy: -0.416 local terms energy: -109.764877 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -651.515866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.515866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.515866 (E_RNA) where: Base-Base interactions energy: -386.352 where: short stacking energy: -156.030 Base-Backbone interact. energy: -0.581 local terms energy: -156.582323 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: -108.000 (S_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: -640.443253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.443253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.043253 (E_RNA) where: Base-Base interactions energy: -389.262 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.674 local terms energy: -146.910548 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -624.928139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.928139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.928139 (E_RNA) where: Base-Base interactions energy: -363.008 where: short stacking energy: -143.003 Base-Backbone interact. energy: -0.188 local terms energy: -154.270019 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -626.585191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.585191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.385191 (E_RNA) where: Base-Base interactions energy: -364.078 where: short stacking energy: -145.499 Base-Backbone interact. energy: -0.085 local terms energy: -156.222642 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -609.309214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.309214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.909214 (E_RNA) where: Base-Base interactions energy: -366.345 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.469 local terms energy: -138.095172 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -603.259292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.259292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.059292 (E_RNA) where: Base-Base interactions energy: -343.757 where: short stacking energy: -140.266 Base-Backbone interact. energy: -0.344 local terms energy: -152.958975 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -575.122861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.122861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.922861 (E_RNA) where: Base-Base interactions energy: -335.071 where: short stacking energy: -128.972 Base-Backbone interact. energy: -0.097 local terms energy: -133.754467 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -531.020713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.020713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.420713 (E_RNA) where: Base-Base interactions energy: -307.256 where: short stacking energy: -110.194 Base-Backbone interact. energy: -0.259 local terms energy: -129.905730 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -525.770477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.770477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.170477 (E_RNA) where: Base-Base interactions energy: -309.761 where: short stacking energy: -122.100 Base-Backbone interact. energy: -0.167 local terms energy: -113.243208 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -538.461686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.461686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.461686 (E_RNA) where: Base-Base interactions energy: -314.415 where: short stacking energy: -114.913 Base-Backbone interact. energy: -0.072 local terms energy: -115.975099 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -647.435311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.435311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.435311 (E_RNA) where: Base-Base interactions energy: -384.013 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.248 local terms energy: -155.353525 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: -108.000 (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: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -650.741517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.741517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.741517 (E_RNA) where: Base-Base interactions energy: -385.477 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.281 local terms energy: -156.983453 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -632.553917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.553917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.953917 (E_RNA) where: Base-Base interactions energy: -373.159 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.001 local terms energy: -157.385854 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -624.423620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.423620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.423620 (E_RNA) where: Base-Base interactions energy: -364.298 where: short stacking energy: -143.536 Base-Backbone interact. energy: -0.062 local terms energy: -152.063248 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -603.181633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.181633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.981633 (E_RNA) where: Base-Base interactions energy: -357.874 where: short stacking energy: -137.435 Base-Backbone interact. energy: -0.312 local terms energy: -138.916047 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -609.247145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.247145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.247145 (E_RNA) where: Base-Base interactions energy: -361.498 where: short stacking energy: -145.061 Base-Backbone interact. energy: 0.100 local terms energy: -139.848948 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -531.152081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.152081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.152081 (E_RNA) where: Base-Base interactions energy: -305.210 where: short stacking energy: -118.613 Base-Backbone interact. energy: -1.101 local terms energy: -125.840482 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -570.441496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.441496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.241496 (E_RNA) where: Base-Base interactions energy: -329.507 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.133 local terms energy: -134.601821 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -529.727679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.727679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.527679 (E_RNA) where: Base-Base interactions energy: -301.131 where: short stacking energy: -117.377 Base-Backbone interact. energy: -0.408 local terms energy: -121.987900 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -517.602780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.602780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.402780 (E_RNA) where: Base-Base interactions energy: -301.249 where: short stacking energy: -107.165 Base-Backbone interact. energy: -0.440 local terms energy: -109.714177 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -650.507790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.507790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.507790 (E_RNA) where: Base-Base interactions energy: -378.518 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.042 local terms energy: -164.473260 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -646.414931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.414931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.414931 (E_RNA) where: Base-Base interactions energy: -378.859 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.243 local terms energy: -159.312776 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -630.187442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.187442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.987442 (E_RNA) where: Base-Base interactions energy: -368.918 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.591 local terms energy: -154.768402 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -627.293906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.293906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.693906 (E_RNA) where: Base-Base interactions energy: -370.536 where: short stacking energy: -145.536 Base-Backbone interact. energy: -0.146 local terms energy: -154.011889 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: -102.600 (S_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: 195 Temperature: 1.100000 Total energy: -605.863499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.863499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.663499 (E_RNA) where: Base-Base interactions energy: -353.739 where: short stacking energy: -146.214 Base-Backbone interact. energy: -0.077 local terms energy: -145.847253 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -622.820158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.820158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.820158 (E_RNA) where: Base-Base interactions energy: -367.219 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.535 local terms energy: -147.201863 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -552.300201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.300201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.500201 (E_RNA) where: Base-Base interactions energy: -314.184 where: short stacking energy: -129.112 Base-Backbone interact. energy: -0.593 local terms energy: -136.723258 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -573.118915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.118915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.118915 (E_RNA) where: Base-Base interactions energy: -322.237 where: short stacking energy: -132.680 Base-Backbone interact. energy: -0.005 local terms energy: -142.876917 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -525.569686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.569686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.369686 (E_RNA) where: Base-Base interactions energy: -294.748 where: short stacking energy: -116.548 Base-Backbone interact. energy: -0.139 local terms energy: -124.483116 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -30.201 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -517.511813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.511813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.711813 (E_RNA) where: Base-Base interactions energy: -286.289 where: short stacking energy: -124.501 Base-Backbone interact. energy: -0.605 local terms energy: -129.817599 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: -100.800 (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: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -644.061258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.061258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.661258 (E_RNA) where: Base-Base interactions energy: -375.372 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.336 local terms energy: -163.952687 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -639.336694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.336694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.936694 (E_RNA) where: Base-Base interactions energy: -369.175 where: short stacking energy: -149.716 Base-Backbone interact. energy: -0.296 local terms energy: -165.465955 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -639.901729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.901729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.901729 (E_RNA) where: Base-Base interactions energy: -379.619 where: short stacking energy: -148.320 Base-Backbone interact. energy: -0.746 local terms energy: -151.536615 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -607.215800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.215800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.215800 (E_RNA) where: Base-Base interactions energy: -346.861 where: short stacking energy: -142.181 Base-Backbone interact. energy: -0.271 local terms energy: -152.084397 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -614.795238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.795238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.795238 (E_RNA) where: Base-Base interactions energy: -365.256 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.018 local terms energy: -141.521561 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -604.574601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.574601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.974601 (E_RNA) where: Base-Base interactions energy: -362.034 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.024 local terms energy: -141.060822 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -588.877668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.877668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.677668 (E_RNA) where: Base-Base interactions energy: -340.484 where: short stacking energy: -136.403 Base-Backbone interact. energy: 0.211 local terms energy: -142.404537 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -559.605997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.605997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.205997 (E_RNA) where: Base-Base interactions energy: -322.770 where: short stacking energy: -116.853 Base-Backbone interact. energy: -0.738 local terms energy: -131.698004 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: -104.400 (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: 196 Temperature: 1.300000 Total energy: -519.697664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.697664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.097664 (E_RNA) where: Base-Base interactions energy: -293.451 where: short stacking energy: -120.876 Base-Backbone interact. energy: -0.050 local terms energy: -123.596192 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -504.024169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.024169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.624169 (E_RNA) where: Base-Base interactions energy: -277.988 where: short stacking energy: -103.938 Base-Backbone interact. energy: 0.513 local terms energy: -123.444515 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -649.070877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.070877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.670877 (E_RNA) where: Base-Base interactions energy: -379.170 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.101 local terms energy: -165.400406 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -646.406601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.406601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.406601 (E_RNA) where: Base-Base interactions energy: -381.302 where: short stacking energy: -150.540 Base-Backbone interact. energy: -0.378 local terms energy: -156.726401 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -636.448592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.448592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.448592 (E_RNA) where: Base-Base interactions energy: -365.146 where: short stacking energy: -148.181 Base-Backbone interact. energy: 0.191 local terms energy: -163.493699 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -622.089986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.089986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.689986 (E_RNA) where: Base-Base interactions energy: -363.003 where: short stacking energy: -151.647 Base-Backbone interact. energy: -0.001 local terms energy: -154.849700 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -605.646949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.646949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.646949 (E_RNA) where: Base-Base interactions energy: -357.023 where: short stacking energy: -146.703 Base-Backbone interact. energy: -0.011 local terms energy: -140.612994 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -604.735636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.735636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.535636 (E_RNA) where: Base-Base interactions energy: -350.071 where: short stacking energy: -145.125 Base-Backbone interact. energy: -0.073 local terms energy: -149.168206 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -578.944949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.944949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.544949 (E_RNA) where: Base-Base interactions energy: -327.924 where: short stacking energy: -125.910 Base-Backbone interact. energy: -0.226 local terms energy: -146.395503 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -525.219578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.219578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.619578 (E_RNA) where: Base-Base interactions energy: -285.132 where: short stacking energy: -107.539 Base-Backbone interact. energy: -1.416 local terms energy: -136.071302 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -540.863803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.863803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.663803 (E_RNA) where: Base-Base interactions energy: -305.409 where: short stacking energy: -112.895 Base-Backbone interact. energy: -0.427 local terms energy: -128.828434 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -508.255388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.255388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.455388 (E_RNA) where: Base-Base interactions energy: -280.451 where: short stacking energy: -104.827 Base-Backbone interact. energy: -1.036 local terms energy: -126.301885 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -659.085132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.085132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.085132 (E_RNA) where: Base-Base interactions energy: -385.256 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.004 local terms energy: -166.048373 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -639.623709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.623709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.223709 (E_RNA) where: Base-Base interactions energy: -368.199 where: short stacking energy: -147.371 Base-Backbone interact. energy: -0.064 local terms energy: -166.960723 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: -104.400 (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: 198 Temperature: 1.000000 Total energy: -628.706233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.706233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.706233 (E_RNA) where: Base-Base interactions energy: -368.380 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.126 local terms energy: -152.199655 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: -108.000 (S_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: 198 Temperature: 1.050000 Total energy: -634.124174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.124174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.924174 (E_RNA) where: Base-Base interactions energy: -381.301 where: short stacking energy: -156.998 Base-Backbone interact. energy: 1.337 local terms energy: -147.959590 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -607.349670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.349670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.349670 (E_RNA) where: Base-Base interactions energy: -348.394 where: short stacking energy: -141.189 Base-Backbone interact. energy: -0.328 local terms energy: -150.628293 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -596.864529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.864529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.464529 (E_RNA) where: Base-Base interactions energy: -346.276 where: short stacking energy: -145.425 Base-Backbone interact. energy: -0.240 local terms energy: -145.948704 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: -104.400 (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: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -529.702200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.702200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.702200 (E_RNA) where: Base-Base interactions energy: -308.609 where: short stacking energy: -122.350 Base-Backbone interact. energy: -0.400 local terms energy: -122.232019 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -557.909961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.909961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.709961 (E_RNA) where: Base-Base interactions energy: -313.112 where: short stacking energy: -134.354 Base-Backbone interact. energy: -0.051 local terms energy: -138.547261 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -541.754868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.754868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.354868 (E_RNA) where: Base-Base interactions energy: -317.553 where: short stacking energy: -117.445 Base-Backbone interact. energy: -0.469 local terms energy: -119.332220 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -31.779 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -518.906178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.906178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.906178 (E_RNA) where: Base-Base interactions energy: -305.769 where: short stacking energy: -115.602 Base-Backbone interact. energy: -0.013 local terms energy: -105.338172 where: bonds (distance) C4'-P energy: -10.584 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -648.294178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.294178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.294178 (E_RNA) where: Base-Base interactions energy: -378.684 where: short stacking energy: -149.128 Base-Backbone interact. energy: 0.948 local terms energy: -162.558146 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -648.906972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.906972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.906972 (E_RNA) where: Base-Base interactions energy: -376.370 where: short stacking energy: -155.305 Base-Backbone interact. energy: -0.006 local terms energy: -164.530896 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -631.056902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.056902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.056902 (E_RNA) where: Base-Base interactions energy: -370.970 where: short stacking energy: -149.957 Base-Backbone interact. energy: -0.158 local terms energy: -151.928332 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -617.464585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.464585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.464585 (E_RNA) where: Base-Base interactions energy: -353.502 where: short stacking energy: -140.384 Base-Backbone interact. energy: -0.002 local terms energy: -156.224868 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: -108.000 (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: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -611.777445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.777445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.377445 (E_RNA) where: Base-Base interactions energy: -349.419 where: short stacking energy: -144.938 Base-Backbone interact. energy: -0.176 local terms energy: -157.783243 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -587.964928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.964928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.964928 (E_RNA) where: Base-Base interactions energy: -333.678 where: short stacking energy: -137.171 Base-Backbone interact. energy: 2.323 local terms energy: -148.609467 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -538.515506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.515506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.115506 (E_RNA) where: Base-Base interactions energy: -303.865 where: short stacking energy: -125.259 Base-Backbone interact. energy: -0.095 local terms energy: -130.155490 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -558.346777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.346777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.346777 (E_RNA) where: Base-Base interactions energy: -322.419 where: short stacking energy: -125.558 Base-Backbone interact. energy: -0.042 local terms energy: -128.324076 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -542.895292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.895292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.695292 (E_RNA) where: Base-Base interactions energy: -315.985 where: short stacking energy: -124.502 Base-Backbone interact. energy: -0.679 local terms energy: -120.031475 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -522.864078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.864078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.864078 (E_RNA) where: Base-Base interactions energy: -301.015 where: short stacking energy: -110.783 Base-Backbone interact. energy: -0.595 local terms energy: -113.254124 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -651.939048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.939048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.939048 (E_RNA) where: Base-Base interactions energy: -387.537 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.707 local terms energy: -155.694987 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: -108.000 (S_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: 200 Temperature: 0.950000 Total energy: -645.279423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.279423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.079423 (E_RNA) where: Base-Base interactions energy: -380.519 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.634 local terms energy: -157.926535 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: -106.200 (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: 200 Temperature: 1.000000 Total energy: -631.624314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.624314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.624314 (E_RNA) where: Base-Base interactions energy: -376.669 where: short stacking energy: -154.237 Base-Backbone interact. energy: -0.419 local terms energy: -146.535628 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -618.071447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.071447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.071447 (E_RNA) where: Base-Base interactions energy: -353.783 where: short stacking energy: -144.636 Base-Backbone interact. energy: -0.206 local terms energy: -156.514042 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -628.820776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.820776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.420776 (E_RNA) where: Base-Base interactions energy: -367.818 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.001 local terms energy: -156.601370 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -588.857652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.857652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.857652 (E_RNA) where: Base-Base interactions energy: -339.938 where: short stacking energy: -127.856 Base-Backbone interact. energy: -0.062 local terms energy: -140.856773 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -590.138725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.138725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.938725 (E_RNA) where: Base-Base interactions energy: -346.517 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.327 local terms energy: -138.023441 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -545.923567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.923567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.123567 (E_RNA) where: Base-Base interactions energy: -317.867 where: short stacking energy: -126.481 Base-Backbone interact. energy: 1.839 local terms energy: -129.095542 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -520.194398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.194398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.994398 (E_RNA) where: Base-Base interactions energy: -300.836 where: short stacking energy: -99.983 Base-Backbone interact. energy: -0.615 local terms energy: -112.543821 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -534.894930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.894930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.894930 (E_RNA) where: Base-Base interactions energy: -290.018 where: short stacking energy: -112.069 Base-Backbone interact. energy: -0.894 local terms energy: -135.982624 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -661.233492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.233492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.033492 (E_RNA) where: Base-Base interactions energy: -393.327 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.111 local terms energy: -161.961672 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -648.808257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.808257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.808257 (E_RNA) where: Base-Base interactions energy: -375.105 where: short stacking energy: -153.447 Base-Backbone interact. energy: -0.002 local terms energy: -166.138394 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -630.488560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.488560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.488560 (E_RNA) where: Base-Base interactions energy: -375.757 where: short stacking energy: -149.251 Base-Backbone interact. energy: -0.743 local terms energy: -145.987993 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -638.510552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.510552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.110552 (E_RNA) where: Base-Base interactions energy: -379.938 where: short stacking energy: -150.007 Base-Backbone interact. energy: -0.489 local terms energy: -153.683182 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: -104.400 (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: 201 Temperature: 1.100000 Total energy: -630.275620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.275620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.075620 (E_RNA) where: Base-Base interactions energy: -366.726 where: short stacking energy: -156.716 Base-Backbone interact. energy: -0.333 local terms energy: -157.017138 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -593.517022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.517022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.317022 (E_RNA) where: Base-Base interactions energy: -340.899 where: short stacking energy: -140.566 Base-Backbone interact. energy: 0.641 local terms energy: -147.058597 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -604.230452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.230452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.030452 (E_RNA) where: Base-Base interactions energy: -352.406 where: short stacking energy: -137.733 Base-Backbone interact. energy: -0.125 local terms energy: -145.499950 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -520.680243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.680243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.880243 (E_RNA) where: Base-Base interactions energy: -308.457 where: short stacking energy: -120.568 Base-Backbone interact. energy: 1.214 local terms energy: -112.637385 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -528.632131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.632131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.832131 (E_RNA) where: Base-Base interactions energy: -300.607 where: short stacking energy: -122.774 Base-Backbone interact. energy: -0.611 local terms energy: -127.249293 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -520.829632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.829632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.029632 (E_RNA) where: Base-Base interactions energy: -307.261 where: short stacking energy: -114.950 Base-Backbone interact. energy: -1.589 local terms energy: -111.179885 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: -100.800 (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: 202 Temperature: 0.900000 Total energy: -645.930022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.930022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.330022 (E_RNA) where: Base-Base interactions energy: -386.716 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.002 local terms energy: -157.221055 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -642.914416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.914416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.914416 (E_RNA) where: Base-Base interactions energy: -374.759 where: short stacking energy: -154.092 Base-Backbone interact. energy: -0.018 local terms energy: -160.137389 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -634.351137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.351137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.351137 (E_RNA) where: Base-Base interactions energy: -382.814 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.761 local terms energy: -142.776137 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -634.269873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.269873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.069873 (E_RNA) where: Base-Base interactions energy: -369.690 where: short stacking energy: -151.884 Base-Backbone interact. energy: -0.086 local terms energy: -158.294310 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -605.951843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.951843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.951843 (E_RNA) where: Base-Base interactions energy: -352.899 where: short stacking energy: -137.283 Base-Backbone interact. energy: -0.178 local terms energy: -144.875641 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -610.765901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.765901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.765901 (E_RNA) where: Base-Base interactions energy: -352.422 where: short stacking energy: -139.725 Base-Backbone interact. energy: -0.056 local terms energy: -151.011265 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -609.949861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.949861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.949861 (E_RNA) where: Base-Base interactions energy: -354.817 where: short stacking energy: -136.823 Base-Backbone interact. energy: -0.036 local terms energy: -147.096520 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -536.211492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.211492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.811492 (E_RNA) where: Base-Base interactions energy: -306.417 where: short stacking energy: -107.305 Base-Backbone interact. energy: -0.985 local terms energy: -124.409355 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: -104.400 (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: 202 Temperature: 1.300000 Total energy: -524.668748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.668748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.068748 (E_RNA) where: Base-Base interactions energy: -304.223 where: short stacking energy: -104.408 Base-Backbone interact. energy: -1.089 local terms energy: -116.755903 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -521.422088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.422088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.422088 (E_RNA) where: Base-Base interactions energy: -299.925 where: short stacking energy: -111.657 Base-Backbone interact. energy: -1.011 local terms energy: -112.486234 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -652.107673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.107673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.107673 (E_RNA) where: Base-Base interactions energy: -387.243 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.004 local terms energy: -157.010799 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -650.160656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.160656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.160656 (E_RNA) where: Base-Base interactions energy: -380.958 where: short stacking energy: -150.538 Base-Backbone interact. energy: -0.129 local terms energy: -161.074129 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -641.237780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.237780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.237780 (E_RNA) where: Base-Base interactions energy: -371.168 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.157 local terms energy: -161.913275 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -52.837 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -637.081672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.081672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.081672 (E_RNA) where: Base-Base interactions energy: -357.169 where: short stacking energy: -148.444 Base-Backbone interact. energy: -0.636 local terms energy: -171.275739 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -614.069114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.069114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.069114 (E_RNA) where: Base-Base interactions energy: -362.542 where: short stacking energy: -140.876 Base-Backbone interact. energy: -0.127 local terms energy: -143.400220 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -593.831894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.831894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.831894 (E_RNA) where: Base-Base interactions energy: -347.497 where: short stacking energy: -135.807 Base-Backbone interact. energy: -0.339 local terms energy: -137.995964 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -606.711614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.711614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.511614 (E_RNA) where: Base-Base interactions energy: -354.158 where: short stacking energy: -146.531 Base-Backbone interact. energy: -0.600 local terms energy: -145.753709 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -539.625064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.625064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.425064 (E_RNA) where: Base-Base interactions energy: -300.140 where: short stacking energy: -103.449 Base-Backbone interact. energy: -1.091 local terms energy: -132.194562 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -508.018303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.018303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.018303 (E_RNA) where: Base-Base interactions energy: -287.169 where: short stacking energy: -115.681 Base-Backbone interact. energy: 0.321 local terms energy: -122.387556 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -528.846737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.846737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.646737 (E_RNA) where: Base-Base interactions energy: -294.060 where: short stacking energy: -106.679 Base-Backbone interact. energy: -0.165 local terms energy: -128.421157 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -646.986755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.986755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.986755 (E_RNA) where: Base-Base interactions energy: -389.858 where: short stacking energy: -149.718 Base-Backbone interact. energy: -0.102 local terms energy: -149.577978 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -645.435422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.435422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.435422 (E_RNA) where: Base-Base interactions energy: -377.248 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.054 local terms energy: -160.405747 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: -108.000 (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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -639.146605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.146605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.146605 (E_RNA) where: Base-Base interactions energy: -375.128 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.318 local terms energy: -155.700983 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: -108.000 (S_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: 204 Temperature: 1.050000 Total energy: -631.945380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.945380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.945380 (E_RNA) where: Base-Base interactions energy: -375.755 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.290 local terms energy: -147.900105 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -624.292818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.292818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.292818 (E_RNA) where: Base-Base interactions energy: -373.382 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.324 local terms energy: -142.587167 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -608.350274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.350274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.350274 (E_RNA) where: Base-Base interactions energy: -360.773 where: short stacking energy: -141.543 Base-Backbone interact. energy: -0.013 local terms energy: -139.564008 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -605.564002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.564002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.564002 (E_RNA) where: Base-Base interactions energy: -353.674 where: short stacking energy: -144.190 Base-Backbone interact. energy: 2.534 local terms energy: -146.424768 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -536.769619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.769619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.369619 (E_RNA) where: Base-Base interactions energy: -302.870 where: short stacking energy: -110.344 Base-Backbone interact. energy: 0.272 local terms energy: -130.053255 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -514.605837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.605837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.205837 (E_RNA) where: Base-Base interactions energy: -296.723 where: short stacking energy: -103.355 Base-Backbone interact. energy: -0.741 local terms energy: -112.742175 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -518.343626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.343626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.743626 (E_RNA) where: Base-Base interactions energy: -290.695 where: short stacking energy: -113.845 Base-Backbone interact. energy: -1.099 local terms energy: -123.949521 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -653.559990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.559990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.359990 (E_RNA) where: Base-Base interactions energy: -377.649 where: short stacking energy: -148.391 Base-Backbone interact. energy: -0.122 local terms energy: -169.589412 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -654.316026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.316026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.116026 (E_RNA) where: Base-Base interactions energy: -386.198 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.295 local terms energy: -161.622490 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: -106.200 (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: 205 Temperature: 1.000000 Total energy: -626.183193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.183193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.183193 (E_RNA) where: Base-Base interactions energy: -368.063 where: short stacking energy: -141.778 Base-Backbone interact. energy: -0.586 local terms energy: -150.572221 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -617.390919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.390919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.390919 (E_RNA) where: Base-Base interactions energy: -363.183 where: short stacking energy: -142.419 Base-Backbone interact. energy: -0.258 local terms energy: -147.418540 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -602.857864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.857864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.657864 (E_RNA) where: Base-Base interactions energy: -359.718 where: short stacking energy: -135.836 Base-Backbone interact. energy: -0.036 local terms energy: -136.903644 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -600.688047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.688047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.488047 (E_RNA) where: Base-Base interactions energy: -357.874 where: short stacking energy: -140.720 Base-Backbone interact. energy: -0.098 local terms energy: -136.516105 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -585.449239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.449239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.449239 (E_RNA) where: Base-Base interactions energy: -338.693 where: short stacking energy: -133.706 Base-Backbone interact. energy: -0.337 local terms energy: -138.419026 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -538.005523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.005523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.605523 (E_RNA) where: Base-Base interactions energy: -304.859 where: short stacking energy: -112.372 Base-Backbone interact. energy: -0.300 local terms energy: -128.446547 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -531.508569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.508569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.708569 (E_RNA) where: Base-Base interactions energy: -309.399 where: short stacking energy: -123.015 Base-Backbone interact. energy: 2.576 local terms energy: -123.885250 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -502.808830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.808830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.208830 (E_RNA) where: Base-Base interactions energy: -287.600 where: short stacking energy: -114.702 Base-Backbone interact. energy: 1.493 local terms energy: -123.101838 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -655.631084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.631084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.631084 (E_RNA) where: Base-Base interactions energy: -391.486 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.292 local terms energy: -156.171698 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -639.392496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.392496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.992496 (E_RNA) where: Base-Base interactions energy: -369.294 where: short stacking energy: -142.331 Base-Backbone interact. energy: -0.127 local terms energy: -165.571275 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: -104.400 (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: 206 Temperature: 1.000000 Total energy: -635.312768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.312768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.312768 (E_RNA) where: Base-Base interactions energy: -370.970 where: short stacking energy: -139.256 Base-Backbone interact. energy: -0.083 local terms energy: -156.625630 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -618.540349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.540349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.340349 (E_RNA) where: Base-Base interactions energy: -361.980 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.220 local terms energy: -150.139732 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -612.682242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.682242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.682242 (E_RNA) where: Base-Base interactions energy: -358.493 where: short stacking energy: -135.162 Base-Backbone interact. energy: -0.015 local terms energy: -146.913606 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -592.562118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.562118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.162118 (E_RNA) where: Base-Base interactions energy: -346.806 where: short stacking energy: -148.391 Base-Backbone interact. energy: -0.044 local terms energy: -141.312597 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -592.004200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.004200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.604200 (E_RNA) where: Base-Base interactions energy: -344.080 where: short stacking energy: -143.362 Base-Backbone interact. energy: -0.009 local terms energy: -143.514807 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -546.625612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.625612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.625612 (E_RNA) where: Base-Base interactions energy: -308.911 where: short stacking energy: -113.356 Base-Backbone interact. energy: -0.143 local terms energy: -129.571353 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -521.671895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.671895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.471895 (E_RNA) where: Base-Base interactions energy: -300.136 where: short stacking energy: -121.320 Base-Backbone interact. energy: -0.506 local terms energy: -114.830546 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -510.528777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.528777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.928777 (E_RNA) where: Base-Base interactions energy: -288.269 where: short stacking energy: -118.181 Base-Backbone interact. energy: -0.456 local terms energy: -119.203491 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -659.730982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.730982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.730982 (E_RNA) where: Base-Base interactions energy: -382.746 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.747 local terms energy: -169.446075 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -646.956319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.956319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.956319 (E_RNA) where: Base-Base interactions energy: -378.422 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.091 local terms energy: -160.442935 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -621.053760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.053760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.053760 (E_RNA) where: Base-Base interactions energy: -364.179 where: short stacking energy: -142.184 Base-Backbone interact. energy: -1.076 local terms energy: -148.408487 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -616.754734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.754734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.154734 (E_RNA) where: Base-Base interactions energy: -354.557 where: short stacking energy: -140.718 Base-Backbone interact. energy: -0.705 local terms energy: -161.452637 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -623.603896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.603896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.603896 (E_RNA) where: Base-Base interactions energy: -363.089 where: short stacking energy: -150.473 Base-Backbone interact. energy: -0.281 local terms energy: -152.234185 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -612.937841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.937841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.737841 (E_RNA) where: Base-Base interactions energy: -359.627 where: short stacking energy: -145.213 Base-Backbone interact. energy: -0.785 local terms energy: -146.806699 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -582.633964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.633964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.033964 (E_RNA) where: Base-Base interactions energy: -337.596 where: short stacking energy: -137.202 Base-Backbone interact. energy: 0.884 local terms energy: -143.322126 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -538.709456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.709456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.509456 (E_RNA) where: Base-Base interactions energy: -307.107 where: short stacking energy: -114.127 Base-Backbone interact. energy: 0.524 local terms energy: -125.926480 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -529.824218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.824218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.824218 (E_RNA) where: Base-Base interactions energy: -287.349 where: short stacking energy: -101.853 Base-Backbone interact. energy: -0.810 local terms energy: -133.665554 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: -108.000 (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: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -501.604015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.604015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.404015 (E_RNA) where: Base-Base interactions energy: -274.866 where: short stacking energy: -103.670 Base-Backbone interact. energy: -0.162 local terms energy: -120.375390 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -649.692474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.692474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.492474 (E_RNA) where: Base-Base interactions energy: -377.910 where: short stacking energy: -159.597 Base-Backbone interact. energy: 0.004 local terms energy: -165.585650 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -640.419926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.419926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.219926 (E_RNA) where: Base-Base interactions energy: -376.601 where: short stacking energy: -149.644 Base-Backbone interact. energy: -0.239 local terms energy: -157.380402 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -617.924975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.924975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.924975 (E_RNA) where: Base-Base interactions energy: -364.492 where: short stacking energy: -148.178 Base-Backbone interact. energy: -0.013 local terms energy: -145.419584 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -618.921255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.921255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.921255 (E_RNA) where: Base-Base interactions energy: -363.642 where: short stacking energy: -147.540 Base-Backbone interact. energy: -0.001 local terms energy: -153.403307 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -618.132128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.132128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.132128 (E_RNA) where: Base-Base interactions energy: -357.168 where: short stacking energy: -146.609 Base-Backbone interact. energy: -0.062 local terms energy: -152.901651 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -611.110902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.110902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.110902 (E_RNA) where: Base-Base interactions energy: -360.518 where: short stacking energy: -145.101 Base-Backbone interact. energy: -0.290 local terms energy: -142.302108 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -537.679102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.679102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.479102 (E_RNA) where: Base-Base interactions energy: -300.491 where: short stacking energy: -109.190 Base-Backbone interact. energy: 0.858 local terms energy: -131.845525 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -593.006728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.006728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.606728 (E_RNA) where: Base-Base interactions energy: -356.250 where: short stacking energy: -142.356 Base-Backbone interact. energy: -0.037 local terms energy: -132.319091 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: -104.400 (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: 208 Temperature: 1.300000 Total energy: -524.356188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.356188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.756188 (E_RNA) where: Base-Base interactions energy: -298.187 where: short stacking energy: -114.975 Base-Backbone interact. energy: -0.364 local terms energy: -123.205320 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -522.909391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.909391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.509391 (E_RNA) where: Base-Base interactions energy: -294.563 where: short stacking energy: -118.752 Base-Backbone interact. energy: -0.282 local terms energy: -123.664096 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -657.684362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.684362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.484362 (E_RNA) where: Base-Base interactions energy: -381.880 where: short stacking energy: -163.266 Base-Backbone interact. energy: -1.248 local terms energy: -168.485425 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: -106.200 (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: 209 Temperature: 0.950000 Total energy: -638.731082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.731082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.131082 (E_RNA) where: Base-Base interactions energy: -370.010 where: short stacking energy: -147.477 Base-Backbone interact. energy: -0.001 local terms energy: -166.119850 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -630.844812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.844812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.444812 (E_RNA) where: Base-Base interactions energy: -379.997 where: short stacking energy: -147.342 Base-Backbone interact. energy: -0.216 local terms energy: -148.527410 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -626.080186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.080186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.080186 (E_RNA) where: Base-Base interactions energy: -359.821 where: short stacking energy: -150.845 Base-Backbone interact. energy: 1.388 local terms energy: -159.647724 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -624.669905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.669905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.669905 (E_RNA) where: Base-Base interactions energy: -365.830 where: short stacking energy: -152.539 Base-Backbone interact. energy: -0.039 local terms energy: -153.760398 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.959 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -601.246246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.246246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.246246 (E_RNA) where: Base-Base interactions energy: -347.437 where: short stacking energy: -153.934 Base-Backbone interact. energy: -0.159 local terms energy: -145.650281 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -541.914818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.914818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.914818 (E_RNA) where: Base-Base interactions energy: -305.993 where: short stacking energy: -112.767 Base-Backbone interact. energy: -0.576 local terms energy: -127.345754 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -535.740176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.740176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.740176 (E_RNA) where: Base-Base interactions energy: -314.451 where: short stacking energy: -112.169 Base-Backbone interact. energy: -0.202 local terms energy: -113.087926 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -566.956977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.956977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.356977 (E_RNA) where: Base-Base interactions energy: -327.652 where: short stacking energy: -125.238 Base-Backbone interact. energy: -0.088 local terms energy: -136.616996 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -533.173967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.173967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.973967 (E_RNA) where: Base-Base interactions energy: -289.855 where: short stacking energy: -110.672 Base-Backbone interact. energy: -1.292 local terms energy: -135.826610 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -659.047959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.047959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.047959 (E_RNA) where: Base-Base interactions energy: -388.658 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.091 local terms energy: -162.298495 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -643.378669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.378669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.178669 (E_RNA) where: Base-Base interactions energy: -379.453 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.001 local terms energy: -158.174439 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -633.542714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.542714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.342714 (E_RNA) where: Base-Base interactions energy: -368.750 where: short stacking energy: -156.335 Base-Backbone interact. energy: -0.704 local terms energy: -157.888743 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -604.825250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.825250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.825250 (E_RNA) where: Base-Base interactions energy: -353.284 where: short stacking energy: -147.475 Base-Backbone interact. energy: -0.050 local terms energy: -143.490596 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -611.706724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.706724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.106724 (E_RNA) where: Base-Base interactions energy: -360.577 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.612 local terms energy: -147.918125 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: -102.600 (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: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -619.844233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.844233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.444233 (E_RNA) where: Base-Base interactions energy: -359.460 where: short stacking energy: -150.976 Base-Backbone interact. energy: -0.184 local terms energy: -155.799645 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -525.391811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.391811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.191811 (E_RNA) where: Base-Base interactions energy: -302.823 where: short stacking energy: -115.919 Base-Backbone interact. energy: -0.223 local terms energy: -116.957517 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -517.991817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.991817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.991817 (E_RNA) where: Base-Base interactions energy: -287.374 where: short stacking energy: -104.957 Base-Backbone interact. energy: -0.333 local terms energy: -122.285308 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -565.070135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.070135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.870135 (E_RNA) where: Base-Base interactions energy: -323.864 where: short stacking energy: -127.229 Base-Backbone interact. energy: 0.039 local terms energy: -135.045294 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -517.993365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.993365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.793365 (E_RNA) where: Base-Base interactions energy: -288.779 where: short stacking energy: -113.838 Base-Backbone interact. energy: -1.451 local terms energy: -121.563866 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -650.606429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.606429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.806429 (E_RNA) where: Base-Base interactions energy: -386.709 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.200 local terms energy: -162.898014 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -649.081862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.081862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.681862 (E_RNA) where: Base-Base interactions energy: -378.839 where: short stacking energy: -150.595 Base-Backbone interact. energy: 0.015 local terms energy: -166.670381 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -640.994492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.994492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.794492 (E_RNA) where: Base-Base interactions energy: -375.317 where: short stacking energy: -159.194 Base-Backbone interact. energy: -1.077 local terms energy: -158.400462 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -631.935708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.935708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.735708 (E_RNA) where: Base-Base interactions energy: -375.153 where: short stacking energy: -152.992 Base-Backbone interact. energy: -0.001 local terms energy: -151.271932 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -620.913938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.913938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.913938 (E_RNA) where: Base-Base interactions energy: -373.420 where: short stacking energy: -140.688 Base-Backbone interact. energy: -0.456 local terms energy: -139.037525 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -608.471687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.471687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.471687 (E_RNA) where: Base-Base interactions energy: -361.005 where: short stacking energy: -149.986 Base-Backbone interact. energy: -0.005 local terms energy: -139.461143 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -543.555966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.555966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.155966 (E_RNA) where: Base-Base interactions energy: -303.949 where: short stacking energy: -117.483 Base-Backbone interact. energy: -1.066 local terms energy: -134.560324 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -580.756085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.756085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.556085 (E_RNA) where: Base-Base interactions energy: -338.285 where: short stacking energy: -134.017 Base-Backbone interact. energy: 2.882 local terms energy: -139.152876 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -532.832783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.832783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.432783 (E_RNA) where: Base-Base interactions energy: -296.332 where: short stacking energy: -116.534 Base-Backbone interact. energy: -0.901 local terms energy: -140.199809 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -500.316763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.316763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.716763 (E_RNA) where: Base-Base interactions energy: -289.729 where: short stacking energy: -108.944 Base-Backbone interact. energy: 2.335 local terms energy: -110.322245 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -652.587189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.587189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.587189 (E_RNA) where: Base-Base interactions energy: -382.062 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.944 local terms energy: -161.581925 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: -108.000 (S_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: 212 Temperature: 0.950000 Total energy: -645.138288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.138288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.738288 (E_RNA) where: Base-Base interactions energy: -377.894 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.347 local terms energy: -162.514100 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -634.497178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.497178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.497178 (E_RNA) where: Base-Base interactions energy: -365.636 where: short stacking energy: -147.515 Base-Backbone interact. energy: -0.045 local terms energy: -161.288613 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -620.458014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.458014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.658014 (E_RNA) where: Base-Base interactions energy: -357.418 where: short stacking energy: -145.794 Base-Backbone interact. energy: -0.046 local terms energy: -162.194674 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -624.282313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.282313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.282313 (E_RNA) where: Base-Base interactions energy: -365.081 where: short stacking energy: -142.171 Base-Backbone interact. energy: -1.092 local terms energy: -150.108973 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -610.840273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.840273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.840273 (E_RNA) where: Base-Base interactions energy: -336.826 where: short stacking energy: -137.706 Base-Backbone interact. energy: -0.174 local terms energy: -165.839746 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -602.078310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.078310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.878310 (E_RNA) where: Base-Base interactions energy: -352.317 where: short stacking energy: -140.353 Base-Backbone interact. energy: -1.212 local terms energy: -142.349528 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -530.045136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.045136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.445136 (E_RNA) where: Base-Base interactions energy: -302.166 where: short stacking energy: -118.625 Base-Backbone interact. energy: -0.728 local terms energy: -124.551180 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -513.610035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.610035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.810035 (E_RNA) where: Base-Base interactions energy: -291.487 where: short stacking energy: -110.135 Base-Backbone interact. energy: 0.145 local terms energy: -130.468005 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -509.527337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.527337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.327337 (E_RNA) where: Base-Base interactions energy: -282.857 where: short stacking energy: -102.220 Base-Backbone interact. energy: 0.712 local terms energy: -121.182014 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -654.761420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.761420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.761420 (E_RNA) where: Base-Base interactions energy: -387.333 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.280 local terms energy: -159.148099 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: -108.000 (S_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: 213 Temperature: 0.950000 Total energy: -649.503568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.503568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.503568 (E_RNA) where: Base-Base interactions energy: -377.047 where: short stacking energy: -157.512 Base-Backbone interact. energy: -0.294 local terms energy: -164.162253 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -643.346053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.346053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.346053 (E_RNA) where: Base-Base interactions energy: -369.581 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.002 local terms energy: -165.763091 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: -108.000 (S_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: 213 Temperature: 1.050000 Total energy: -623.006835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.006835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.006835 (E_RNA) where: Base-Base interactions energy: -360.879 where: short stacking energy: -141.034 Base-Backbone interact. energy: -0.295 local terms energy: -155.691788 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -615.654704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.654704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.454704 (E_RNA) where: Base-Base interactions energy: -357.741 where: short stacking energy: -142.841 Base-Backbone interact. energy: -0.438 local terms energy: -151.275847 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -619.539190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.539190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.339190 (E_RNA) where: Base-Base interactions energy: -365.090 where: short stacking energy: -146.144 Base-Backbone interact. energy: -0.005 local terms energy: -148.243418 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -607.779039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.779039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.779039 (E_RNA) where: Base-Base interactions energy: -359.183 where: short stacking energy: -141.340 Base-Backbone interact. energy: -0.035 local terms energy: -140.560822 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -531.177026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.177026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.377026 (E_RNA) where: Base-Base interactions energy: -314.017 where: short stacking energy: -130.328 Base-Backbone interact. energy: -0.846 local terms energy: -115.514272 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -509.405542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.405542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.405542 (E_RNA) where: Base-Base interactions energy: -275.021 where: short stacking energy: -114.000 Base-Backbone interact. energy: -2.115 local terms energy: -133.269567 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -510.815886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.815886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.015886 (E_RNA) where: Base-Base interactions energy: -285.831 where: short stacking energy: -112.967 Base-Backbone interact. energy: -0.551 local terms energy: -123.633725 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: -100.800 (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: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -651.687768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.687768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.487768 (E_RNA) where: Base-Base interactions energy: -385.001 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.006 local terms energy: -160.480237 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -645.758961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.758961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.758961 (E_RNA) where: Base-Base interactions energy: -372.144 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.001 local terms energy: -165.614714 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -630.745863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.745863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.745863 (E_RNA) where: Base-Base interactions energy: -375.813 where: short stacking energy: -146.556 Base-Backbone interact. energy: -0.493 local terms energy: -147.005746 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -623.245458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.245458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.245458 (E_RNA) where: Base-Base interactions energy: -358.246 where: short stacking energy: -139.548 Base-Backbone interact. energy: 0.125 local terms energy: -157.123896 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -616.363737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.363737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.363737 (E_RNA) where: Base-Base interactions energy: -365.661 where: short stacking energy: -145.081 Base-Backbone interact. energy: 0.468 local terms energy: -143.171454 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -607.161940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.161940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.961940 (E_RNA) where: Base-Base interactions energy: -350.526 where: short stacking energy: -142.337 Base-Backbone interact. energy: 0.024 local terms energy: -150.459903 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -582.805820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.805820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.805820 (E_RNA) where: Base-Base interactions energy: -331.032 where: short stacking energy: -131.595 Base-Backbone interact. energy: -0.364 local terms energy: -143.410096 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -545.462185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.462185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.462185 (E_RNA) where: Base-Base interactions energy: -321.431 where: short stacking energy: -115.141 Base-Backbone interact. energy: -1.041 local terms energy: -123.989616 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -510.629055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.629055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.429055 (E_RNA) where: Base-Base interactions energy: -293.775 where: short stacking energy: -116.319 Base-Backbone interact. energy: 1.322 local terms energy: -111.976156 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -500.601051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.601051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.401051 (E_RNA) where: Base-Base interactions energy: -288.224 where: short stacking energy: -102.420 Base-Backbone interact. energy: -1.567 local terms energy: -104.609857 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -660.318016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.318016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.318016 (E_RNA) where: Base-Base interactions energy: -386.999 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.124 local terms energy: -165.194376 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: -108.000 (S_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: 215 Temperature: 0.950000 Total energy: -640.001378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.001378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.001378 (E_RNA) where: Base-Base interactions energy: -382.434 where: short stacking energy: -152.276 Base-Backbone interact. energy: 0.535 local terms energy: -152.686651 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.584 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -644.392162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.392162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.192162 (E_RNA) where: Base-Base interactions energy: -375.793 where: short stacking energy: -157.301 Base-Backbone interact. energy: 1.341 local terms energy: -163.740605 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: -106.200 (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: 215 Temperature: 1.050000 Total energy: -631.659231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.659231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.259231 (E_RNA) where: Base-Base interactions energy: -370.934 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.251 local terms energy: -156.074251 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -617.835015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.835015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.835015 (E_RNA) where: Base-Base interactions energy: -349.747 where: short stacking energy: -142.744 Base-Backbone interact. energy: -0.138 local terms energy: -159.950022 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -595.309242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.309242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.109242 (E_RNA) where: Base-Base interactions energy: -352.798 where: short stacking energy: -135.155 Base-Backbone interact. energy: -0.090 local terms energy: -136.221780 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -607.919529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.919529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.919529 (E_RNA) where: Base-Base interactions energy: -352.982 where: short stacking energy: -150.059 Base-Backbone interact. energy: 0.434 local terms energy: -148.261330 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -536.438766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.438766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.438766 (E_RNA) where: Base-Base interactions energy: -312.465 where: short stacking energy: -122.086 Base-Backbone interact. energy: 0.951 local terms energy: -125.925107 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -500.789700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.789700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.989700 (E_RNA) where: Base-Base interactions energy: -278.904 where: short stacking energy: -105.467 Base-Backbone interact. energy: 4.028 local terms energy: -125.114032 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: -100.800 (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: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -500.762615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.762615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.762615 (E_RNA) where: Base-Base interactions energy: -288.397 where: short stacking energy: -106.644 Base-Backbone interact. energy: -0.416 local terms energy: -112.949520 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -659.474047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.474047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.474047 (E_RNA) where: Base-Base interactions energy: -376.526 where: short stacking energy: -149.534 Base-Backbone interact. energy: -0.003 local terms energy: -174.945107 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -628.638380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.638380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.438380 (E_RNA) where: Base-Base interactions energy: -376.813 where: short stacking energy: -142.415 Base-Backbone interact. energy: 0.381 local terms energy: -146.005616 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: -106.200 (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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -637.099590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.099590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.099590 (E_RNA) where: Base-Base interactions energy: -366.119 where: short stacking energy: -151.733 Base-Backbone interact. energy: -0.074 local terms energy: -162.906645 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: -108.000 (S_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: 216 Temperature: 1.050000 Total energy: -628.304680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.304680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.104680 (E_RNA) where: Base-Base interactions energy: -365.118 where: short stacking energy: -143.997 Base-Backbone interact. energy: -0.137 local terms energy: -156.849945 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -615.737012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.737012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.737012 (E_RNA) where: Base-Base interactions energy: -360.390 where: short stacking energy: -139.846 Base-Backbone interact. energy: -0.043 local terms energy: -147.304214 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -601.192592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.192592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.192592 (E_RNA) where: Base-Base interactions energy: -346.523 where: short stacking energy: -143.851 Base-Backbone interact. energy: -0.002 local terms energy: -146.666974 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -583.117373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.117373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.917373 (E_RNA) where: Base-Base interactions energy: -331.995 where: short stacking energy: -134.291 Base-Backbone interact. energy: -0.202 local terms energy: -144.720654 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -548.165153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.165153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.365153 (E_RNA) where: Base-Base interactions energy: -318.145 where: short stacking energy: -125.352 Base-Backbone interact. energy: -0.189 local terms energy: -129.031463 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -522.781043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.781043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.981043 (E_RNA) where: Base-Base interactions energy: -300.589 where: short stacking energy: -109.681 Base-Backbone interact. energy: -0.967 local terms energy: -120.425199 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -503.309081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.309081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.309081 (E_RNA) where: Base-Base interactions energy: -277.969 where: short stacking energy: -92.022 Base-Backbone interact. energy: -0.203 local terms energy: -117.136254 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -653.090921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.090921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.890921 (E_RNA) where: Base-Base interactions energy: -380.185 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.580 local terms energy: -166.125920 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -643.389615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.389615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.989615 (E_RNA) where: Base-Base interactions energy: -375.395 where: short stacking energy: -148.467 Base-Backbone interact. energy: 1.062 local terms energy: -164.656801 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -622.808150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.808150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.808150 (E_RNA) where: Base-Base interactions energy: -363.571 where: short stacking energy: -145.457 Base-Backbone interact. energy: -0.066 local terms energy: -152.720326 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -629.334426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.334426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.334426 (E_RNA) where: Base-Base interactions energy: -368.851 where: short stacking energy: -142.221 Base-Backbone interact. energy: -0.580 local terms energy: -151.903670 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -626.004993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.004993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.004993 (E_RNA) where: Base-Base interactions energy: -366.492 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.001 local terms energy: -160.511646 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -603.033008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.033008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.633008 (E_RNA) where: Base-Base interactions energy: -351.230 where: short stacking energy: -130.420 Base-Backbone interact. energy: -0.392 local terms energy: -148.641668 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -600.390116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.390116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.190116 (E_RNA) where: Base-Base interactions energy: -352.364 where: short stacking energy: -136.981 Base-Backbone interact. energy: -0.016 local terms energy: -141.809590 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -554.031361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.031361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.231361 (E_RNA) where: Base-Base interactions energy: -325.365 where: short stacking energy: -133.129 Base-Backbone interact. energy: 1.178 local terms energy: -129.044498 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -534.765911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.765911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.965911 (E_RNA) where: Base-Base interactions energy: -303.712 where: short stacking energy: -118.400 Base-Backbone interact. energy: -0.198 local terms energy: -130.055856 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -513.894900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.894900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.694900 (E_RNA) where: Base-Base interactions energy: -300.963 where: short stacking energy: -107.787 Base-Backbone interact. energy: -1.081 local terms energy: -114.650924 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -640.983375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.983375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.983375 (E_RNA) where: Base-Base interactions energy: -368.402 where: short stacking energy: -146.913 Base-Backbone interact. energy: -0.260 local terms energy: -164.321690 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: -108.000 (S_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: 218 Temperature: 0.950000 Total energy: -640.500463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.500463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.500463 (E_RNA) where: Base-Base interactions energy: -374.741 where: short stacking energy: -151.078 Base-Backbone interact. energy: -0.594 local terms energy: -157.165178 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -639.624607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.624607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.624607 (E_RNA) where: Base-Base interactions energy: -378.760 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.211 local terms energy: -152.653148 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -621.278087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.278087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.078087 (E_RNA) where: Base-Base interactions energy: -374.894 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.439 local terms energy: -140.284549 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: -106.200 (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: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -597.260591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.260591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.060591 (E_RNA) where: Base-Base interactions energy: -343.620 where: short stacking energy: -129.833 Base-Backbone interact. energy: -0.407 local terms energy: -147.297234 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -605.047029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.047029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.047029 (E_RNA) where: Base-Base interactions energy: -349.795 where: short stacking energy: -148.146 Base-Backbone interact. energy: -0.159 local terms energy: -147.092559 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -608.131838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.131838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.331838 (E_RNA) where: Base-Base interactions energy: -350.939 where: short stacking energy: -149.233 Base-Backbone interact. energy: -0.726 local terms energy: -155.667120 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -526.126550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.126550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.726550 (E_RNA) where: Base-Base interactions energy: -299.300 where: short stacking energy: -115.286 Base-Backbone interact. energy: -0.392 local terms energy: -131.034201 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: -95.400 (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: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -536.654100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.654100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.654100 (E_RNA) where: Base-Base interactions energy: -305.398 where: short stacking energy: -122.854 Base-Backbone interact. energy: 4.639 local terms energy: -127.895279 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: -108.000 (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: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -511.516617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.516617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.716617 (E_RNA) where: Base-Base interactions energy: -302.190 where: short stacking energy: -115.517 Base-Backbone interact. energy: -0.202 local terms energy: -108.324290 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -11.575 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: -100.800 (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: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -655.362414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.362414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.362414 (E_RNA) where: Base-Base interactions energy: -389.596 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.006 local terms energy: -157.760957 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -647.467514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.467514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.467514 (E_RNA) where: Base-Base interactions energy: -386.022 where: short stacking energy: -163.677 Base-Backbone interact. energy: -0.001 local terms energy: -153.444881 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -638.813670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.813670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.613670 (E_RNA) where: Base-Base interactions energy: -363.322 where: short stacking energy: -149.862 Base-Backbone interact. energy: -0.001 local terms energy: -169.291127 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -628.725650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.725650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.725650 (E_RNA) where: Base-Base interactions energy: -375.572 where: short stacking energy: -145.579 Base-Backbone interact. energy: -0.604 local terms energy: -144.549496 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -622.717944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.717944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.717944 (E_RNA) where: Base-Base interactions energy: -358.854 where: short stacking energy: -138.465 Base-Backbone interact. energy: -0.043 local terms energy: -156.924218 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -593.992694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.992694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.992694 (E_RNA) where: Base-Base interactions energy: -343.614 where: short stacking energy: -132.891 Base-Backbone interact. energy: -0.880 local terms energy: -141.498585 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -582.565049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.565049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.565049 (E_RNA) where: Base-Base interactions energy: -344.518 where: short stacking energy: -144.273 Base-Backbone interact. energy: -0.835 local terms energy: -129.212629 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -541.875476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.875476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.675476 (E_RNA) where: Base-Base interactions energy: -306.374 where: short stacking energy: -116.144 Base-Backbone interact. energy: -0.246 local terms energy: -129.055067 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -493.344465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.344465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.744465 (E_RNA) where: Base-Base interactions energy: -277.235 where: short stacking energy: -103.605 Base-Backbone interact. energy: 1.368 local terms energy: -114.877378 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -505.204977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.204977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.204977 (E_RNA) where: Base-Base interactions energy: -280.909 where: short stacking energy: -107.204 Base-Backbone interact. energy: -0.504 local terms energy: -124.792024 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -649.330600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.330600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.930600 (E_RNA) where: Base-Base interactions energy: -380.196 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.009 local terms energy: -164.725744 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -643.565647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.565647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.565647 (E_RNA) where: Base-Base interactions energy: -375.509 where: short stacking energy: -154.463 Base-Backbone interact. energy: -0.420 local terms energy: -159.636386 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -630.938980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.938980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.738980 (E_RNA) where: Base-Base interactions energy: -368.875 where: short stacking energy: -151.304 Base-Backbone interact. energy: -0.021 local terms energy: -155.918820 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -627.864628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.864628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.864628 (E_RNA) where: Base-Base interactions energy: -367.112 where: short stacking energy: -148.334 Base-Backbone interact. energy: -0.156 local terms energy: -153.313199 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -613.276681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.276681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.676681 (E_RNA) where: Base-Base interactions energy: -361.426 where: short stacking energy: -139.870 Base-Backbone interact. energy: -0.573 local terms energy: -148.677208 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: -102.600 (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: 220 Temperature: 1.150000 Total energy: -608.804486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.804486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.404486 (E_RNA) where: Base-Base interactions energy: -357.304 where: short stacking energy: -151.066 Base-Backbone interact. energy: -0.001 local terms energy: -147.099864 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: -104.400 (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: 220 Temperature: 1.200000 Total energy: -602.083439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.083439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.883439 (E_RNA) where: Base-Base interactions energy: -362.864 where: short stacking energy: -150.443 Base-Backbone interact. energy: 0.890 local terms energy: -133.909114 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -10.972 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -554.292382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.292382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.692382 (E_RNA) where: Base-Base interactions energy: -323.304 where: short stacking energy: -123.174 Base-Backbone interact. energy: -0.420 local terms energy: -127.968938 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -504.124741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.124741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.124741 (E_RNA) where: Base-Base interactions energy: -284.296 where: short stacking energy: -103.613 Base-Backbone interact. energy: -0.251 local terms energy: -111.578230 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -495.860708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.860708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.860708 (E_RNA) where: Base-Base interactions energy: -279.361 where: short stacking energy: -114.036 Base-Backbone interact. energy: -0.508 local terms energy: -116.992538 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -648.120826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.120826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.720826 (E_RNA) where: Base-Base interactions energy: -378.306 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.034 local terms energy: -165.381605 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -642.016776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.016776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.016776 (E_RNA) where: Base-Base interactions energy: -380.211 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.306 local terms energy: -153.500505 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -642.330324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.330324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.330324 (E_RNA) where: Base-Base interactions energy: -371.464 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.002 local terms energy: -162.865009 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -618.453607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.453607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.453607 (E_RNA) where: Base-Base interactions energy: -355.360 where: short stacking energy: -143.334 Base-Backbone interact. energy: -0.013 local terms energy: -155.080853 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -627.429504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.429504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.029504 (E_RNA) where: Base-Base interactions energy: -364.758 where: short stacking energy: -150.407 Base-Backbone interact. energy: 0.217 local terms energy: -158.488521 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -595.252795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.252795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.252795 (E_RNA) where: Base-Base interactions energy: -342.742 where: short stacking energy: -135.863 Base-Backbone interact. energy: -0.096 local terms energy: -144.415096 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -612.993546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.993546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.593546 (E_RNA) where: Base-Base interactions energy: -364.188 where: short stacking energy: -144.082 Base-Backbone interact. energy: 0.148 local terms energy: -144.554175 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -558.953966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.953966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.953966 (E_RNA) where: Base-Base interactions energy: -321.828 where: short stacking energy: -122.870 Base-Backbone interact. energy: -0.376 local terms energy: -128.750341 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -506.498077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.498077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.698077 (E_RNA) where: Base-Base interactions energy: -295.429 where: short stacking energy: -121.436 Base-Backbone interact. energy: -0.149 local terms energy: -110.971273 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -511.331682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.331682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.531682 (E_RNA) where: Base-Base interactions energy: -297.661 where: short stacking energy: -126.635 Base-Backbone interact. energy: -0.532 local terms energy: -112.338819 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -642.119029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.119029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.119029 (E_RNA) where: Base-Base interactions energy: -374.721 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.472 local terms energy: -158.926428 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -651.188059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.188059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.188059 (E_RNA) where: Base-Base interactions energy: -376.143 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.240 local terms energy: -166.804861 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -634.672927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.672927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.672927 (E_RNA) where: Base-Base interactions energy: -369.800 where: short stacking energy: -150.671 Base-Backbone interact. energy: -0.066 local terms energy: -156.807140 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -628.160092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.160092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.560092 (E_RNA) where: Base-Base interactions energy: -373.094 where: short stacking energy: -152.891 Base-Backbone interact. energy: -0.077 local terms energy: -152.388861 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -618.596871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.596871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.396871 (E_RNA) where: Base-Base interactions energy: -371.137 where: short stacking energy: -151.446 Base-Backbone interact. energy: -0.075 local terms energy: -141.414511 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -616.714813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.714813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.514813 (E_RNA) where: Base-Base interactions energy: -358.150 where: short stacking energy: -143.077 Base-Backbone interact. energy: 1.606 local terms energy: -153.971726 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -593.664161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.664161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.864161 (E_RNA) where: Base-Base interactions energy: -347.098 where: short stacking energy: -148.139 Base-Backbone interact. energy: -0.412 local terms energy: -145.353436 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -549.090991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.090991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.090991 (E_RNA) where: Base-Base interactions energy: -312.871 where: short stacking energy: -120.510 Base-Backbone interact. energy: -0.981 local terms energy: -127.239303 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -508.752854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.752854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.752854 (E_RNA) where: Base-Base interactions energy: -294.481 where: short stacking energy: -107.158 Base-Backbone interact. energy: -0.079 local terms energy: -115.192835 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -503.732931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.732931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.132931 (E_RNA) where: Base-Base interactions energy: -279.254 where: short stacking energy: -105.751 Base-Backbone interact. energy: 0.502 local terms energy: -122.380495 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -643.981992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.981992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.781992 (E_RNA) where: Base-Base interactions energy: -382.329 where: short stacking energy: -151.956 Base-Backbone interact. energy: -0.091 local terms energy: -155.361595 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -649.430593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.430593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.430593 (E_RNA) where: Base-Base interactions energy: -376.271 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.294 local terms energy: -164.865972 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -637.504198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.504198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.304198 (E_RNA) where: Base-Base interactions energy: -365.647 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.002 local terms energy: -165.655475 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: -106.200 (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: 223 Temperature: 1.050000 Total energy: -620.124763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.124763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.124763 (E_RNA) where: Base-Base interactions energy: -355.996 where: short stacking energy: -149.005 Base-Backbone interact. energy: -0.592 local terms energy: -155.536453 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -52.751 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -628.367019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.367019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.967019 (E_RNA) where: Base-Base interactions energy: -365.598 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.151 local terms energy: -158.217622 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -588.277208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.277208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.477208 (E_RNA) where: Base-Base interactions energy: -343.676 where: short stacking energy: -132.513 Base-Backbone interact. energy: -0.579 local terms energy: -143.221953 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -585.471544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.471544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.871544 (E_RNA) where: Base-Base interactions energy: -333.791 where: short stacking energy: -136.048 Base-Backbone interact. energy: -0.054 local terms energy: -149.026054 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -530.989548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.989548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.789548 (E_RNA) where: Base-Base interactions energy: -302.264 where: short stacking energy: -111.465 Base-Backbone interact. energy: -0.143 local terms energy: -131.382993 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -545.381560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.381560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.381560 (E_RNA) where: Base-Base interactions energy: -310.199 where: short stacking energy: -116.889 Base-Backbone interact. energy: -0.348 local terms energy: -135.834377 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -500.930840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.930840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.730840 (E_RNA) where: Base-Base interactions energy: -285.511 where: short stacking energy: -105.469 Base-Backbone interact. energy: -0.372 local terms energy: -108.847240 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -648.775330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.775330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.775330 (E_RNA) where: Base-Base interactions energy: -373.795 where: short stacking energy: -153.953 Base-Backbone interact. energy: -0.184 local terms energy: -167.193264 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: -108.000 (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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -641.458153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.458153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.058153 (E_RNA) where: Base-Base interactions energy: -382.368 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.224 local terms energy: -154.466256 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -626.899188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.899188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.499188 (E_RNA) where: Base-Base interactions energy: -369.456 where: short stacking energy: -147.371 Base-Backbone interact. energy: -0.062 local terms energy: -152.981208 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -633.615306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.615306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.415306 (E_RNA) where: Base-Base interactions energy: -368.066 where: short stacking energy: -149.705 Base-Backbone interact. energy: -0.283 local terms energy: -159.066800 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -605.833601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.833601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.033601 (E_RNA) where: Base-Base interactions energy: -351.018 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.250 local terms energy: -153.765243 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -625.777044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.777044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.777044 (E_RNA) where: Base-Base interactions energy: -353.917 where: short stacking energy: -143.631 Base-Backbone interact. energy: -0.008 local terms energy: -163.851559 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -600.533090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.533090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.933090 (E_RNA) where: Base-Base interactions energy: -357.497 where: short stacking energy: -144.324 Base-Backbone interact. energy: -0.381 local terms energy: -140.054656 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -541.563517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.563517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.163517 (E_RNA) where: Base-Base interactions energy: -307.048 where: short stacking energy: -120.092 Base-Backbone interact. energy: -0.164 local terms energy: -129.951696 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -552.517044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.517044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.117044 (E_RNA) where: Base-Base interactions energy: -314.536 where: short stacking energy: -118.996 Base-Backbone interact. energy: -0.958 local terms energy: -132.623002 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -485.390652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.390652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.990652 (E_RNA) where: Base-Base interactions energy: -279.050 where: short stacking energy: -94.956 Base-Backbone interact. energy: -0.583 local terms energy: -101.357664 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -644.617093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.617093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.617093 (E_RNA) where: Base-Base interactions energy: -384.635 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.380 local terms energy: -152.020705 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -654.374112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.374112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.374112 (E_RNA) where: Base-Base interactions energy: -386.318 where: short stacking energy: -156.787 Base-Backbone interact. energy: -0.243 local terms energy: -159.812959 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -631.742447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.742447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.742447 (E_RNA) where: Base-Base interactions energy: -371.776 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.627 local terms energy: -151.339506 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -619.868370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.868370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.468370 (E_RNA) where: Base-Base interactions energy: -361.017 where: short stacking energy: -148.505 Base-Backbone interact. energy: -0.001 local terms energy: -154.450231 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -610.036091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.036091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.036091 (E_RNA) where: Base-Base interactions energy: -347.780 where: short stacking energy: -140.345 Base-Backbone interact. energy: -0.007 local terms energy: -154.249398 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -604.569714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.569714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.369714 (E_RNA) where: Base-Base interactions energy: -350.962 where: short stacking energy: -137.468 Base-Backbone interact. energy: -0.041 local terms energy: -147.367421 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -591.700656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.700656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.500656 (E_RNA) where: Base-Base interactions energy: -343.487 where: short stacking energy: -133.875 Base-Backbone interact. energy: -0.067 local terms energy: -141.946984 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -522.932278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.932278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.732278 (E_RNA) where: Base-Base interactions energy: -296.936 where: short stacking energy: -110.338 Base-Backbone interact. energy: 0.753 local terms energy: -120.549380 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -524.537819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.537819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.537819 (E_RNA) where: Base-Base interactions energy: -306.822 where: short stacking energy: -113.262 Base-Backbone interact. energy: -0.372 local terms energy: -109.343088 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -492.584940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.584940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.184940 (E_RNA) where: Base-Base interactions energy: -268.548 where: short stacking energy: -99.209 Base-Backbone interact. energy: 2.622 local terms energy: -122.258823 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -649.158973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.158973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.758973 (E_RNA) where: Base-Base interactions energy: -386.936 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.002 local terms energy: -157.820566 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -644.319245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.319245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.319245 (E_RNA) where: Base-Base interactions energy: -372.537 where: short stacking energy: -152.937 Base-Backbone interact. energy: -0.141 local terms energy: -163.641965 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -620.628550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.628550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.428550 (E_RNA) where: Base-Base interactions energy: -357.949 where: short stacking energy: -144.505 Base-Backbone interact. energy: 0.403 local terms energy: -156.882514 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: -106.200 (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: 226 Temperature: 1.050000 Total energy: -618.417481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.417481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.217481 (E_RNA) where: Base-Base interactions energy: -357.764 where: short stacking energy: -141.759 Base-Backbone interact. energy: -0.277 local terms energy: -154.175862 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -604.282117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.282117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.282117 (E_RNA) where: Base-Base interactions energy: -360.884 where: short stacking energy: -125.763 Base-Backbone interact. energy: -0.109 local terms energy: -135.288604 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -608.041777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.041777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.841777 (E_RNA) where: Base-Base interactions energy: -359.789 where: short stacking energy: -149.194 Base-Backbone interact. energy: -0.001 local terms energy: -142.051496 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -590.760845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.760845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.560845 (E_RNA) where: Base-Base interactions energy: -333.967 where: short stacking energy: -133.803 Base-Backbone interact. energy: -0.634 local terms energy: -149.960370 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -513.113940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.113940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.313940 (E_RNA) where: Base-Base interactions energy: -284.977 where: short stacking energy: -111.319 Base-Backbone interact. energy: -0.433 local terms energy: -126.903622 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -534.737850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.737850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.137850 (E_RNA) where: Base-Base interactions energy: -304.907 where: short stacking energy: -118.220 Base-Backbone interact. energy: -0.053 local terms energy: -127.177292 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -505.980050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.980050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.980050 (E_RNA) where: Base-Base interactions energy: -296.436 where: short stacking energy: -117.161 Base-Backbone interact. energy: -0.261 local terms energy: -110.283081 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -661.311411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.311411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.911411 (E_RNA) where: Base-Base interactions energy: -385.753 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.280 local terms energy: -170.878380 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -651.270584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.270584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.070584 (E_RNA) where: Base-Base interactions energy: -387.855 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.582 local terms energy: -157.269069 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -632.141033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.141033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.941033 (E_RNA) where: Base-Base interactions energy: -373.225 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.042 local terms energy: -152.674257 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: -106.200 (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: 227 Temperature: 1.050000 Total energy: -633.186629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.186629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.186629 (E_RNA) where: Base-Base interactions energy: -372.950 where: short stacking energy: -151.854 Base-Backbone interact. energy: 0.692 local terms energy: -152.928616 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -624.620459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.620459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.420459 (E_RNA) where: Base-Base interactions energy: -371.256 where: short stacking energy: -146.715 Base-Backbone interact. energy: -0.254 local terms energy: -146.910198 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -591.905923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.905923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.505923 (E_RNA) where: Base-Base interactions energy: -339.352 where: short stacking energy: -141.333 Base-Backbone interact. energy: -0.059 local terms energy: -148.095317 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -589.572826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.572826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.372826 (E_RNA) where: Base-Base interactions energy: -336.241 where: short stacking energy: -140.710 Base-Backbone interact. energy: -0.218 local terms energy: -146.913051 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -541.282622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.282622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.082622 (E_RNA) where: Base-Base interactions energy: -314.331 where: short stacking energy: -122.966 Base-Backbone interact. energy: -0.064 local terms energy: -120.686992 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -506.105582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.105582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.905582 (E_RNA) where: Base-Base interactions energy: -290.873 where: short stacking energy: -107.804 Base-Backbone interact. energy: 0.356 local terms energy: -110.563753 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -500.209252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.209252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.409252 (E_RNA) where: Base-Base interactions energy: -284.060 where: short stacking energy: -105.748 Base-Backbone interact. energy: -0.133 local terms energy: -115.216097 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: -100.800 (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: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -654.186431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.186431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.186431 (E_RNA) where: Base-Base interactions energy: -372.996 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.213 local terms energy: -172.977412 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: -108.000 (S_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: 228 Temperature: 0.950000 Total energy: -632.769633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.769633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.769633 (E_RNA) where: Base-Base interactions energy: -369.823 where: short stacking energy: -136.109 Base-Backbone interact. energy: -0.815 local terms energy: -154.455264 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -640.957086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.957086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.757086 (E_RNA) where: Base-Base interactions energy: -383.510 where: short stacking energy: -155.761 Base-Backbone interact. energy: -0.060 local terms energy: -151.659792 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -627.356083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.356083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.156083 (E_RNA) where: Base-Base interactions energy: -374.995 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.241 local terms energy: -145.920070 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -615.569321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.569321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.569321 (E_RNA) where: Base-Base interactions energy: -365.397 where: short stacking energy: -151.807 Base-Backbone interact. energy: -0.012 local terms energy: -142.160112 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -607.181520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.181520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.181520 (E_RNA) where: Base-Base interactions energy: -343.513 where: short stacking energy: -144.366 Base-Backbone interact. energy: -0.008 local terms energy: -155.660282 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -594.118933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.118933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.918933 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -141.736 Base-Backbone interact. energy: -0.065 local terms energy: -138.460014 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -552.535515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.535515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.535515 (E_RNA) where: Base-Base interactions energy: -325.394 where: short stacking energy: -122.528 Base-Backbone interact. energy: -0.341 local terms energy: -118.800689 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -533.764731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.764731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.564731 (E_RNA) where: Base-Base interactions energy: -302.858 where: short stacking energy: -114.481 Base-Backbone interact. energy: -0.374 local terms energy: -124.332679 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -503.725406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.725406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.925406 (E_RNA) where: Base-Base interactions energy: -294.088 where: short stacking energy: -111.029 Base-Backbone interact. energy: 3.043 local terms energy: -111.880257 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: -100.800 (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: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -658.901345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.901345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.901345 (E_RNA) where: Base-Base interactions energy: -384.039 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.283 local terms energy: -166.579841 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: -108.000 (S_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: 229 Temperature: 0.950000 Total energy: -643.942432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.942432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.942432 (E_RNA) where: Base-Base interactions energy: -380.319 where: short stacking energy: -141.781 Base-Backbone interact. energy: 0.370 local terms energy: -156.049124 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -629.849537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.849537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.849537 (E_RNA) where: Base-Base interactions energy: -369.138 where: short stacking energy: -145.168 Base-Backbone interact. energy: -0.734 local terms energy: -151.977524 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -627.704547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.704547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.704547 (E_RNA) where: Base-Base interactions energy: -360.618 where: short stacking energy: -149.209 Base-Backbone interact. energy: -0.018 local terms energy: -159.467063 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -623.013075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.013075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.813075 (E_RNA) where: Base-Base interactions energy: -357.797 where: short stacking energy: -150.984 Base-Backbone interact. energy: -0.058 local terms energy: -158.957838 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -590.502454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.502454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.502454 (E_RNA) where: Base-Base interactions energy: -337.323 where: short stacking energy: -138.984 Base-Backbone interact. energy: -0.768 local terms energy: -144.411168 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -594.639577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.639577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.439577 (E_RNA) where: Base-Base interactions energy: -336.514 where: short stacking energy: -134.483 Base-Backbone interact. energy: -0.070 local terms energy: -151.856058 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -533.480993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.480993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.080993 (E_RNA) where: Base-Base interactions energy: -291.611 where: short stacking energy: -115.944 Base-Backbone interact. energy: 0.992 local terms energy: -138.461362 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: -104.400 (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: 229 Temperature: 1.300000 Total energy: -513.014497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.014497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.414497 (E_RNA) where: Base-Base interactions energy: -285.601 where: short stacking energy: -105.044 Base-Backbone interact. energy: -0.742 local terms energy: -124.071153 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -503.306757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.306757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.106757 (E_RNA) where: Base-Base interactions energy: -280.967 where: short stacking energy: -94.709 Base-Backbone interact. energy: -0.504 local terms energy: -115.636324 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -641.543121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.543121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.143121 (E_RNA) where: Base-Base interactions energy: -387.726 where: short stacking energy: -155.667 Base-Backbone interact. energy: -0.064 local terms energy: -149.353728 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -650.634432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.634432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.634432 (E_RNA) where: Base-Base interactions energy: -377.388 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.059 local terms energy: -165.187651 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -642.915987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.915987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.915987 (E_RNA) where: Base-Base interactions energy: -378.377 where: short stacking energy: -159.867 Base-Backbone interact. energy: 0.716 local terms energy: -157.303713 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -637.905111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.905111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.905111 (E_RNA) where: Base-Base interactions energy: -369.869 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.262 local terms energy: -160.112196 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -626.813755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.813755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.613755 (E_RNA) where: Base-Base interactions energy: -374.922 where: short stacking energy: -146.556 Base-Backbone interact. energy: -0.302 local terms energy: -145.389036 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -597.031674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.031674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.031674 (E_RNA) where: Base-Base interactions energy: -354.449 where: short stacking energy: -131.969 Base-Backbone interact. energy: 0.694 local terms energy: -135.276559 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -605.721239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.721239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.721239 (E_RNA) where: Base-Base interactions energy: -353.517 where: short stacking energy: -142.046 Base-Backbone interact. energy: 0.314 local terms energy: -144.518127 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -534.699555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.699555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.299555 (E_RNA) where: Base-Base interactions energy: -294.661 where: short stacking energy: -109.909 Base-Backbone interact. energy: -0.576 local terms energy: -135.062513 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -518.844504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.844504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.044504 (E_RNA) where: Base-Base interactions energy: -297.430 where: short stacking energy: -116.103 Base-Backbone interact. energy: -0.427 local terms energy: -120.187644 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -507.499874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.499874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.099874 (E_RNA) where: Base-Base interactions energy: -287.906 where: short stacking energy: -106.772 Base-Backbone interact. energy: 1.008 local terms energy: -116.202606 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -645.795007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.795007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.795007 (E_RNA) where: Base-Base interactions energy: -381.484 where: short stacking energy: -147.591 Base-Backbone interact. energy: -0.376 local terms energy: -156.823335 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -647.604825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.604825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.404825 (E_RNA) where: Base-Base interactions energy: -366.944 where: short stacking energy: -147.879 Base-Backbone interact. energy: -0.639 local terms energy: -173.820965 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: -106.200 (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: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -636.054889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.054889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.054889 (E_RNA) where: Base-Base interactions energy: -372.422 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.126 local terms energy: -155.506956 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: -108.000 (S_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: 231 Temperature: 1.050000 Total energy: -630.832329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.832329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.632329 (E_RNA) where: Base-Base interactions energy: -370.183 where: short stacking energy: -146.000 Base-Backbone interact. energy: -0.130 local terms energy: -154.319222 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -616.716183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.716183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.116183 (E_RNA) where: Base-Base interactions energy: -363.099 where: short stacking energy: -135.929 Base-Backbone interact. energy: -0.080 local terms energy: -150.936490 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: -102.600 (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: 231 Temperature: 1.150000 Total energy: -588.300628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.300628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.100628 (E_RNA) where: Base-Base interactions energy: -332.783 where: short stacking energy: -134.577 Base-Backbone interact. energy: -0.094 local terms energy: -149.224066 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: -106.200 (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: 231 Temperature: 1.200000 Total energy: -591.657973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.657973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.657973 (E_RNA) where: Base-Base interactions energy: -348.118 where: short stacking energy: -141.690 Base-Backbone interact. energy: -0.034 local terms energy: -135.506641 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -505.767562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.767562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.567562 (E_RNA) where: Base-Base interactions energy: -287.182 where: short stacking energy: -109.985 Base-Backbone interact. energy: -0.706 local terms energy: -111.678858 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -513.115228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.115228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.515228 (E_RNA) where: Base-Base interactions energy: -301.514 where: short stacking energy: -119.760 Base-Backbone interact. energy: 0.181 local terms energy: -109.182670 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -525.958640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.958640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.558640 (E_RNA) where: Base-Base interactions energy: -301.330 where: short stacking energy: -115.106 Base-Backbone interact. energy: -0.602 local terms energy: -119.626720 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -653.040956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.040956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.040956 (E_RNA) where: Base-Base interactions energy: -378.548 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.095 local terms energy: -166.397827 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -634.271777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.271777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.071777 (E_RNA) where: Base-Base interactions energy: -366.668 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.323 local terms energy: -162.063522 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -638.870885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.870885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.870885 (E_RNA) where: Base-Base interactions energy: -368.711 where: short stacking energy: -154.892 Base-Backbone interact. energy: -0.031 local terms energy: -162.128128 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: -108.000 (S_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: 232 Temperature: 1.050000 Total energy: -626.289161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.289161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.289161 (E_RNA) where: Base-Base interactions energy: -367.875 where: short stacking energy: -149.715 Base-Backbone interact. energy: -0.251 local terms energy: -150.163604 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -621.043561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.043561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.643561 (E_RNA) where: Base-Base interactions energy: -364.980 where: short stacking energy: -139.375 Base-Backbone interact. energy: -0.706 local terms energy: -150.957677 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -607.045670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.045670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.445670 (E_RNA) where: Base-Base interactions energy: -359.267 where: short stacking energy: -143.150 Base-Backbone interact. energy: -0.217 local terms energy: -144.962100 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: -102.600 (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: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -598.634426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.634426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.634426 (E_RNA) where: Base-Base interactions energy: -359.993 where: short stacking energy: -150.733 Base-Backbone interact. energy: 1.070 local terms energy: -131.711464 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -534.465723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.465723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.265723 (E_RNA) where: Base-Base interactions energy: -297.869 where: short stacking energy: -113.944 Base-Backbone interact. energy: 0.040 local terms energy: -130.436718 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -517.695445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.695445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.495445 (E_RNA) where: Base-Base interactions energy: -292.385 where: short stacking energy: -99.187 Base-Backbone interact. energy: -0.171 local terms energy: -118.939655 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -510.693106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.693106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.093106 (E_RNA) where: Base-Base interactions energy: -287.503 where: short stacking energy: -115.257 Base-Backbone interact. energy: -0.125 local terms energy: -120.464599 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -644.720164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.720164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.720164 (E_RNA) where: Base-Base interactions energy: -380.788 where: short stacking energy: -143.881 Base-Backbone interact. energy: -0.208 local terms energy: -155.724007 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -640.224576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.224576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.224576 (E_RNA) where: Base-Base interactions energy: -385.883 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.560 local terms energy: -146.732510 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -637.170102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.170102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.770102 (E_RNA) where: Base-Base interactions energy: -368.288 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.282 local terms energy: -164.200821 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -630.588826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.588826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.988826 (E_RNA) where: Base-Base interactions energy: -363.718 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.243 local terms energy: -164.027499 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -625.053073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.053073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.853073 (E_RNA) where: Base-Base interactions energy: -364.711 where: short stacking energy: -154.901 Base-Backbone interact. energy: -0.193 local terms energy: -153.948907 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -592.424902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.424902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.424902 (E_RNA) where: Base-Base interactions energy: -341.709 where: short stacking energy: -136.992 Base-Backbone interact. energy: -0.061 local terms energy: -142.655046 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -582.010778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.010778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.610778 (E_RNA) where: Base-Base interactions energy: -335.561 where: short stacking energy: -137.720 Base-Backbone interact. energy: -0.108 local terms energy: -141.941800 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -525.786761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.786761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.786761 (E_RNA) where: Base-Base interactions energy: -296.223 where: short stacking energy: -112.489 Base-Backbone interact. energy: -0.063 local terms energy: -121.501226 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -27.001 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -549.712896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.712896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.712896 (E_RNA) where: Base-Base interactions energy: -315.867 where: short stacking energy: -127.253 Base-Backbone interact. energy: -0.092 local terms energy: -126.762452 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -506.166532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.166532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.566532 (E_RNA) where: Base-Base interactions energy: -280.577 where: short stacking energy: -102.413 Base-Backbone interact. energy: 0.006 local terms energy: -122.996141 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -26.903 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -647.667237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.667237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.667237 (E_RNA) where: Base-Base interactions energy: -389.572 where: short stacking energy: -151.082 Base-Backbone interact. energy: -0.147 local terms energy: -150.709111 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -639.069734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.069734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.469734 (E_RNA) where: Base-Base interactions energy: -382.240 where: short stacking energy: -151.222 Base-Backbone interact. energy: -0.231 local terms energy: -153.998305 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -644.497251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.497251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.497251 (E_RNA) where: Base-Base interactions energy: -371.626 where: short stacking energy: -154.331 Base-Backbone interact. energy: -0.122 local terms energy: -164.749297 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: -108.000 (S_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: 234 Temperature: 1.050000 Total energy: -625.539757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.539757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.539757 (E_RNA) where: Base-Base interactions energy: -359.483 where: short stacking energy: -146.727 Base-Backbone interact. energy: -0.001 local terms energy: -158.055308 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -612.361921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.361921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.161921 (E_RNA) where: Base-Base interactions energy: -356.870 where: short stacking energy: -145.075 Base-Backbone interact. energy: -0.005 local terms energy: -149.287360 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -590.792738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.792738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.792738 (E_RNA) where: Base-Base interactions energy: -333.849 where: short stacking energy: -132.338 Base-Backbone interact. energy: -0.648 local terms energy: -148.295323 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -542.117406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.117406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.517406 (E_RNA) where: Base-Base interactions energy: -310.998 where: short stacking energy: -122.943 Base-Backbone interact. energy: -1.413 local terms energy: -127.106351 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -586.674779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.674779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.074779 (E_RNA) where: Base-Base interactions energy: -336.288 where: short stacking energy: -134.054 Base-Backbone interact. energy: -0.320 local terms energy: -147.466165 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -548.912873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.912873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.712873 (E_RNA) where: Base-Base interactions energy: -333.553 where: short stacking energy: -125.424 Base-Backbone interact. energy: -0.201 local terms energy: -108.959004 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -496.559514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.559514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.959514 (E_RNA) where: Base-Base interactions energy: -284.759 where: short stacking energy: -104.207 Base-Backbone interact. energy: 3.831 local terms energy: -113.031273 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -645.169385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.169385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.969385 (E_RNA) where: Base-Base interactions energy: -378.507 where: short stacking energy: -144.277 Base-Backbone interact. energy: -0.061 local terms energy: -160.400712 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -637.236891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.236891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.036891 (E_RNA) where: Base-Base interactions energy: -368.908 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.003 local terms energy: -162.125666 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: -106.200 (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: 235 Temperature: 1.000000 Total energy: -629.745150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.745150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.945150 (E_RNA) where: Base-Base interactions energy: -366.858 where: short stacking energy: -149.866 Base-Backbone interact. energy: -0.252 local terms energy: -161.835004 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: -100.800 (S_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: 235 Temperature: 1.050000 Total energy: -632.285746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.285746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.285746 (E_RNA) where: Base-Base interactions energy: -372.968 where: short stacking energy: -147.575 Base-Backbone interact. energy: -0.001 local terms energy: -151.918742 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -619.811598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.811598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.411598 (E_RNA) where: Base-Base interactions energy: -364.137 where: short stacking energy: -146.604 Base-Backbone interact. energy: -0.046 local terms energy: -151.266723 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -572.823003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.823003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.823003 (E_RNA) where: Base-Base interactions energy: -325.215 where: short stacking energy: -125.274 Base-Backbone interact. energy: -0.186 local terms energy: -139.422468 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -600.079051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.079051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.879051 (E_RNA) where: Base-Base interactions energy: -337.628 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.003 local terms energy: -156.248685 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -592.390884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.390884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.390884 (E_RNA) where: Base-Base interactions energy: -343.249 where: short stacking energy: -144.940 Base-Backbone interact. energy: -0.054 local terms energy: -141.087973 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -527.574500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.574500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.774500 (E_RNA) where: Base-Base interactions energy: -319.235 where: short stacking energy: -118.368 Base-Backbone interact. energy: 0.437 local terms energy: -107.977124 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: -100.800 (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: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -503.833597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.833597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.033597 (E_RNA) where: Base-Base interactions energy: -285.139 where: short stacking energy: -117.310 Base-Backbone interact. energy: -2.370 local terms energy: -115.524756 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -648.064202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.064202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.664202 (E_RNA) where: Base-Base interactions energy: -374.381 where: short stacking energy: -152.099 Base-Backbone interact. energy: 0.143 local terms energy: -169.426401 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -639.772219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.772219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.372219 (E_RNA) where: Base-Base interactions energy: -378.152 where: short stacking energy: -151.391 Base-Backbone interact. energy: -0.248 local terms energy: -156.972204 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -635.550244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.550244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.550244 (E_RNA) where: Base-Base interactions energy: -375.904 where: short stacking energy: -143.428 Base-Backbone interact. energy: -0.107 local terms energy: -154.292462 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.753 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -621.988735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.988735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.788735 (E_RNA) where: Base-Base interactions energy: -365.919 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.019 local terms energy: -150.402281 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -573.899967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.899967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.699967 (E_RNA) where: Base-Base interactions energy: -338.946 where: short stacking energy: -134.863 Base-Backbone interact. energy: 1.899 local terms energy: -130.652646 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -612.486582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.486582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.286582 (E_RNA) where: Base-Base interactions energy: -359.249 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.006 local terms energy: -147.032402 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: -106.200 (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: 236 Temperature: 1.200000 Total energy: -601.567990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.567990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.167990 (E_RNA) where: Base-Base interactions energy: -349.698 where: short stacking energy: -140.652 Base-Backbone interact. energy: -0.021 local terms energy: -147.449801 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -582.281520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.281520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.081520 (E_RNA) where: Base-Base interactions energy: -336.819 where: short stacking energy: -137.768 Base-Backbone interact. energy: 0.140 local terms energy: -139.402560 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -499.851825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.851825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.051825 (E_RNA) where: Base-Base interactions energy: -281.137 where: short stacking energy: -111.649 Base-Backbone interact. energy: 0.365 local terms energy: -118.279925 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -525.438337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.438337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.838337 (E_RNA) where: Base-Base interactions energy: -296.436 where: short stacking energy: -116.306 Base-Backbone interact. energy: -0.802 local terms energy: -125.600205 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -661.571147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.571147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.371147 (E_RNA) where: Base-Base interactions energy: -388.474 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.003 local terms energy: -166.893711 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -641.930743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.930743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.730743 (E_RNA) where: Base-Base interactions energy: -378.483 where: short stacking energy: -150.518 Base-Backbone interact. energy: -0.299 local terms energy: -156.949259 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -635.075328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.075328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.875328 (E_RNA) where: Base-Base interactions energy: -369.206 where: short stacking energy: -147.786 Base-Backbone interact. energy: -0.166 local terms energy: -159.503781 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -627.251910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.251910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.051910 (E_RNA) where: Base-Base interactions energy: -363.831 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.289 local terms energy: -157.287513 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -562.507445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.507445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.307445 (E_RNA) where: Base-Base interactions energy: -327.984 where: short stacking energy: -124.013 Base-Backbone interact. energy: 0.559 local terms energy: -128.881905 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -605.648164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.648164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.048164 (E_RNA) where: Base-Base interactions energy: -364.496 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.706 local terms energy: -137.846119 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: -102.600 (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: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -590.709930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.709930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.709930 (E_RNA) where: Base-Base interactions energy: -339.820 where: short stacking energy: -139.796 Base-Backbone interact. energy: -0.575 local terms energy: -142.315595 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -598.756095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.756095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.556095 (E_RNA) where: Base-Base interactions energy: -349.504 where: short stacking energy: -143.141 Base-Backbone interact. energy: -0.721 local terms energy: -151.330585 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -513.302808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.302808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.702808 (E_RNA) where: Base-Base interactions energy: -300.112 where: short stacking energy: -119.944 Base-Backbone interact. energy: -0.476 local terms energy: -110.114850 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -516.086969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.086969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.486969 (E_RNA) where: Base-Base interactions energy: -299.921 where: short stacking energy: -113.937 Base-Backbone interact. energy: -0.728 local terms energy: -112.838076 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -647.803622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.803622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.803622 (E_RNA) where: Base-Base interactions energy: -385.084 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.100 local terms energy: -155.127365 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -651.743960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.743960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.343960 (E_RNA) where: Base-Base interactions energy: -374.700 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.582 local terms energy: -172.062046 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: -104.400 (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: 238 Temperature: 1.000000 Total energy: -629.728375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.728375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.928375 (E_RNA) where: Base-Base interactions energy: -378.125 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.095 local terms energy: -150.708416 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: -100.800 (S_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: 238 Temperature: 1.050000 Total energy: -627.350911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.350911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.150911 (E_RNA) where: Base-Base interactions energy: -361.513 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.335 local terms energy: -159.302799 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -617.099190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.099190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.899190 (E_RNA) where: Base-Base interactions energy: -359.279 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.334 local terms energy: -151.285820 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -562.389672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.389672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.189672 (E_RNA) where: Base-Base interactions energy: -319.552 where: short stacking energy: -125.993 Base-Backbone interact. energy: -0.960 local terms energy: -135.677158 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -602.314948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.314948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.114948 (E_RNA) where: Base-Base interactions energy: -354.557 where: short stacking energy: -135.724 Base-Backbone interact. energy: -0.356 local terms energy: -141.202742 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -582.733072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.733072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.533072 (E_RNA) where: Base-Base interactions energy: -340.913 where: short stacking energy: -146.688 Base-Backbone interact. energy: -0.917 local terms energy: -134.702552 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -509.382686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.382686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.782686 (E_RNA) where: Base-Base interactions energy: -286.091 where: short stacking energy: -111.825 Base-Backbone interact. energy: -0.159 local terms energy: -120.532908 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -530.637062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.637062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.037062 (E_RNA) where: Base-Base interactions energy: -304.836 where: short stacking energy: -111.418 Base-Backbone interact. energy: 1.763 local terms energy: -124.964920 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -642.540806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.540806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.340806 (E_RNA) where: Base-Base interactions energy: -382.357 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.110 local terms energy: -154.340458 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -653.472487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.472487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.072487 (E_RNA) where: Base-Base interactions energy: -385.928 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.649 local terms energy: -162.503537 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -644.720403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.720403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.720403 (E_RNA) where: Base-Base interactions energy: -385.940 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.004 local terms energy: -150.777176 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: -108.000 (S_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: 239 Temperature: 1.050000 Total energy: -633.058372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.058372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.058372 (E_RNA) where: Base-Base interactions energy: -368.856 where: short stacking energy: -152.862 Base-Backbone interact. energy: -0.004 local terms energy: -156.198378 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -623.592396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.592396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.992396 (E_RNA) where: Base-Base interactions energy: -362.673 where: short stacking energy: -149.918 Base-Backbone interact. energy: 0.038 local terms energy: -158.357357 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: -102.600 (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: 239 Temperature: 1.150000 Total energy: -607.977731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.977731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.777731 (E_RNA) where: Base-Base interactions energy: -360.042 where: short stacking energy: -131.169 Base-Backbone interact. energy: -0.100 local terms energy: -141.635557 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -555.730336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.730336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.330336 (E_RNA) where: Base-Base interactions energy: -323.581 where: short stacking energy: -124.324 Base-Backbone interact. energy: -0.354 local terms energy: -127.396283 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -573.392700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.392700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.192700 (E_RNA) where: Base-Base interactions energy: -324.438 where: short stacking energy: -125.984 Base-Backbone interact. energy: -0.013 local terms energy: -142.741563 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -540.070954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.070954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.870954 (E_RNA) where: Base-Base interactions energy: -314.280 where: short stacking energy: -124.044 Base-Backbone interact. energy: 0.711 local terms energy: -120.302094 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -498.772151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.772151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.572151 (E_RNA) where: Base-Base interactions energy: -281.141 where: short stacking energy: -103.294 Base-Backbone interact. energy: -0.745 local terms energy: -119.686721 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -657.509315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.509315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.509315 (E_RNA) where: Base-Base interactions energy: -380.270 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.043 local terms energy: -170.161776 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -645.218551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.218551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.018551 (E_RNA) where: Base-Base interactions energy: -380.111 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.455 local terms energy: -158.488158 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -638.849016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.849016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.249016 (E_RNA) where: Base-Base interactions energy: -372.091 where: short stacking energy: -143.703 Base-Backbone interact. energy: -0.649 local terms energy: -163.508627 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -630.156806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.156806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.156806 (E_RNA) where: Base-Base interactions energy: -370.743 where: short stacking energy: -155.011 Base-Backbone interact. energy: -0.008 local terms energy: -151.406061 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -612.932004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.932004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.332004 (E_RNA) where: Base-Base interactions energy: -351.350 where: short stacking energy: -141.612 Base-Backbone interact. energy: -0.213 local terms energy: -158.768812 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: -102.600 (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: 240 Temperature: 1.150000 Total energy: -610.966224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.966224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.966224 (E_RNA) where: Base-Base interactions energy: -359.747 where: short stacking energy: -137.825 Base-Backbone interact. energy: -0.101 local terms energy: -143.119038 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -595.072979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.672979 (E_RNA) where: Base-Base interactions energy: -339.327 where: short stacking energy: -142.319 Base-Backbone interact. energy: 0.085 local terms energy: -154.980701 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -555.371781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.371781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.971781 (E_RNA) where: Base-Base interactions energy: -324.929 where: short stacking energy: -124.297 Base-Backbone interact. energy: -0.328 local terms energy: -125.715558 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: -104.400 (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: 240 Temperature: 1.300000 Total energy: -509.843106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.843106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.643106 (E_RNA) where: Base-Base interactions energy: -292.305 where: short stacking energy: -106.962 Base-Backbone interact. energy: 4.303 local terms energy: -115.641634 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -516.034464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.034464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.034464 (E_RNA) where: Base-Base interactions energy: -304.217 where: short stacking energy: -119.051 Base-Backbone interact. energy: 0.878 local terms energy: -113.695352 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -648.374025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.374025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.174025 (E_RNA) where: Base-Base interactions energy: -371.812 where: short stacking energy: -156.442 Base-Backbone interact. energy: -0.004 local terms energy: -171.521644 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -643.468025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.468025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.468025 (E_RNA) where: Base-Base interactions energy: -381.688 where: short stacking energy: -154.347 Base-Backbone interact. energy: -0.044 local terms energy: -153.735860 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -632.362612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.362612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.162612 (E_RNA) where: Base-Base interactions energy: -373.478 where: short stacking energy: -149.673 Base-Backbone interact. energy: 0.042 local terms energy: -154.760313 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -630.281695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.281695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.881695 (E_RNA) where: Base-Base interactions energy: -373.575 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.218 local terms energy: -152.088469 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -598.445581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.445581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.045581 (E_RNA) where: Base-Base interactions energy: -346.944 where: short stacking energy: -137.363 Base-Backbone interact. energy: -0.044 local terms energy: -147.451835 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -610.471734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.471734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.271734 (E_RNA) where: Base-Base interactions energy: -353.512 where: short stacking energy: -147.015 Base-Backbone interact. energy: -0.259 local terms energy: -150.500892 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: -106.200 (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: 241 Temperature: 1.200000 Total energy: -622.312439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.312439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.112439 (E_RNA) where: Base-Base interactions energy: -366.866 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.002 local terms energy: -149.244708 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -536.458800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.458800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.058800 (E_RNA) where: Base-Base interactions energy: -306.518 where: short stacking energy: -116.947 Base-Backbone interact. energy: -0.827 local terms energy: -124.713507 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: -104.400 (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: 241 Temperature: 1.300000 Total energy: -520.773801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.773801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.773801 (E_RNA) where: Base-Base interactions energy: -297.370 where: short stacking energy: -110.417 Base-Backbone interact. energy: 1.381 local terms energy: -125.784902 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -517.233402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.233402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.233402 (E_RNA) where: Base-Base interactions energy: -294.970 where: short stacking energy: -113.564 Base-Backbone interact. energy: 2.515 local terms energy: -116.778630 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -654.699377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.699377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.499377 (E_RNA) where: Base-Base interactions energy: -381.961 where: short stacking energy: -156.110 Base-Backbone interact. energy: -0.130 local terms energy: -166.408984 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -635.614341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.614341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.214341 (E_RNA) where: Base-Base interactions energy: -380.669 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.859 local terms energy: -150.701842 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -636.807685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.807685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.807685 (E_RNA) where: Base-Base interactions energy: -384.132 where: short stacking energy: -147.486 Base-Backbone interact. energy: 1.026 local terms energy: -147.580723 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -635.281044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.281044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.281044 (E_RNA) where: Base-Base interactions energy: -377.641 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.297 local terms energy: -149.342766 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -609.578333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.578333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.578333 (E_RNA) where: Base-Base interactions energy: -352.151 where: short stacking energy: -146.777 Base-Backbone interact. energy: -0.007 local terms energy: -149.420782 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -603.610328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.610328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.610328 (E_RNA) where: Base-Base interactions energy: -352.082 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.099 local terms energy: -143.429306 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -602.551941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.551941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.151941 (E_RNA) where: Base-Base interactions energy: -356.372 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.112 local terms energy: -141.705047 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -531.255568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.255568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.055568 (E_RNA) where: Base-Base interactions energy: -314.839 where: short stacking energy: -124.562 Base-Backbone interact. energy: -1.270 local terms energy: -119.100208 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -518.720456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.720456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.120456 (E_RNA) where: Base-Base interactions energy: -294.293 where: short stacking energy: -115.717 Base-Backbone interact. energy: 1.087 local terms energy: -122.914328 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -31.309 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -510.909988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.909988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.709988 (E_RNA) where: Base-Base interactions energy: -298.038 where: short stacking energy: -119.966 Base-Backbone interact. energy: -0.263 local terms energy: -115.409011 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -653.843126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.843126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.643126 (E_RNA) where: Base-Base interactions energy: -378.863 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.314 local terms energy: -168.466610 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -643.183527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.183527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.183527 (E_RNA) where: Base-Base interactions energy: -378.515 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.066 local terms energy: -156.602415 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -629.367650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.367650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.967650 (E_RNA) where: Base-Base interactions energy: -358.689 where: short stacking energy: -147.750 Base-Backbone interact. energy: -0.590 local terms energy: -165.689200 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -614.718860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.718860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.718860 (E_RNA) where: Base-Base interactions energy: -349.223 where: short stacking energy: -135.159 Base-Backbone interact. energy: -0.262 local terms energy: -157.233071 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -615.075167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.075167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.875167 (E_RNA) where: Base-Base interactions energy: -347.690 where: short stacking energy: -143.452 Base-Backbone interact. energy: -0.437 local terms energy: -160.747468 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -609.528419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.528419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.528419 (E_RNA) where: Base-Base interactions energy: -350.808 where: short stacking energy: -140.665 Base-Backbone interact. energy: -0.073 local terms energy: -150.646822 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -586.171481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.171481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.971481 (E_RNA) where: Base-Base interactions energy: -343.336 where: short stacking energy: -130.149 Base-Backbone interact. energy: -0.378 local terms energy: -136.541383 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -539.396946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.396946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.396946 (E_RNA) where: Base-Base interactions energy: -293.081 where: short stacking energy: -118.473 Base-Backbone interact. energy: -0.662 local terms energy: -137.654011 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -528.962893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.962893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.962893 (E_RNA) where: Base-Base interactions energy: -301.124 where: short stacking energy: -117.656 Base-Backbone interact. energy: -1.028 local terms energy: -129.927633 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -507.885462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.885462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.285462 (E_RNA) where: Base-Base interactions energy: -298.427 where: short stacking energy: -115.988 Base-Backbone interact. energy: -0.969 local terms energy: -105.889153 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -645.214195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.214195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.214195 (E_RNA) where: Base-Base interactions energy: -374.598 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.032 local terms energy: -162.964722 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -651.529679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.529679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.529679 (E_RNA) where: Base-Base interactions energy: -379.527 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.240 local terms energy: -163.763516 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -641.244595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.244595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.244595 (E_RNA) where: Base-Base interactions energy: -379.151 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.123 local terms energy: -155.716959 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -639.001990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.001990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.001990 (E_RNA) where: Base-Base interactions energy: -373.640 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.141 local terms energy: -157.221669 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -612.425379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.425379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.425379 (E_RNA) where: Base-Base interactions energy: -360.088 where: short stacking energy: -144.727 Base-Backbone interact. energy: -0.094 local terms energy: -144.243623 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -608.400046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.400046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.400046 (E_RNA) where: Base-Base interactions energy: -356.223 where: short stacking energy: -144.322 Base-Backbone interact. energy: -0.057 local terms energy: -144.120843 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -537.720217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.720217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.920217 (E_RNA) where: Base-Base interactions energy: -301.513 where: short stacking energy: -116.918 Base-Backbone interact. energy: 0.841 local terms energy: -136.248922 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -589.578591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.578591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.578591 (E_RNA) where: Base-Base interactions energy: -341.933 where: short stacking energy: -137.378 Base-Backbone interact. energy: -0.024 local terms energy: -139.621824 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -534.467389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.467389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.267389 (E_RNA) where: Base-Base interactions energy: -328.621 where: short stacking energy: -116.079 Base-Backbone interact. energy: -0.180 local terms energy: -99.466398 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -10.744 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -33.927 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -495.614124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.614124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.014124 (E_RNA) where: Base-Base interactions energy: -274.206 where: short stacking energy: -107.558 Base-Backbone interact. energy: -0.512 local terms energy: -120.125467 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -30.604 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -651.953380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.953380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.953380 (E_RNA) where: Base-Base interactions energy: -380.615 where: short stacking energy: -147.903 Base-Backbone interact. energy: -0.404 local terms energy: -162.933955 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -649.730280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.730280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.730280 (E_RNA) where: Base-Base interactions energy: -369.535 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.068 local terms energy: -172.127666 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -629.820379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.820379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.420379 (E_RNA) where: Base-Base interactions energy: -373.129 where: short stacking energy: -147.166 Base-Backbone interact. energy: 0.070 local terms energy: -153.040276 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -618.429902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.429902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.429902 (E_RNA) where: Base-Base interactions energy: -359.745 where: short stacking energy: -149.784 Base-Backbone interact. energy: -0.030 local terms energy: -150.655430 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -631.991870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.991870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.991870 (E_RNA) where: Base-Base interactions energy: -373.917 where: short stacking energy: -139.681 Base-Backbone interact. energy: -0.065 local terms energy: -150.009702 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -609.841592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.841592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.641592 (E_RNA) where: Base-Base interactions energy: -362.926 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.307 local terms energy: -140.408732 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -542.318499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.318499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.718499 (E_RNA) where: Base-Base interactions energy: -312.363 where: short stacking energy: -125.516 Base-Backbone interact. energy: 1.652 local terms energy: -129.007339 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -579.824556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.824556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.024556 (E_RNA) where: Base-Base interactions energy: -334.351 where: short stacking energy: -131.677 Base-Backbone interact. energy: -1.152 local terms energy: -143.521145 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -510.401139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.401139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.001139 (E_RNA) where: Base-Base interactions energy: -273.392 where: short stacking energy: -109.492 Base-Backbone interact. energy: 0.063 local terms energy: -132.672302 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -516.014455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.014455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.014455 (E_RNA) where: Base-Base interactions energy: -294.543 where: short stacking energy: -112.163 Base-Backbone interact. energy: 0.701 local terms energy: -123.172689 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -655.904267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.904267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.704267 (E_RNA) where: Base-Base interactions energy: -378.937 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.413 local terms energy: -170.354221 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -643.941248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.941248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.941248 (E_RNA) where: Base-Base interactions energy: -382.829 where: short stacking energy: -147.827 Base-Backbone interact. energy: -0.211 local terms energy: -152.901738 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -630.621526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.621526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.421526 (E_RNA) where: Base-Base interactions energy: -365.655 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.007 local terms energy: -158.805165 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -613.839374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.839374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.439374 (E_RNA) where: Base-Base interactions energy: -355.662 where: short stacking energy: -142.265 Base-Backbone interact. energy: -0.574 local terms energy: -154.052982 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -618.099511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.099511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.899511 (E_RNA) where: Base-Base interactions energy: -358.907 where: short stacking energy: -140.155 Base-Backbone interact. energy: -0.042 local terms energy: -152.950196 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -587.943517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.943517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.543517 (E_RNA) where: Base-Base interactions energy: -344.267 where: short stacking energy: -144.569 Base-Backbone interact. energy: -0.077 local terms energy: -139.199295 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: -104.400 (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: 246 Temperature: 1.200000 Total energy: -585.000142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.000142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.000142 (E_RNA) where: Base-Base interactions energy: -343.950 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.044 local terms energy: -133.006332 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -545.072045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.072045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.472045 (E_RNA) where: Base-Base interactions energy: -320.254 where: short stacking energy: -130.268 Base-Backbone interact. energy: -0.509 local terms energy: -121.709905 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -535.246398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.246398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.846398 (E_RNA) where: Base-Base interactions energy: -314.047 where: short stacking energy: -122.928 Base-Backbone interact. energy: 1.186 local terms energy: -117.985928 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -510.251259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.251259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.251259 (E_RNA) where: Base-Base interactions energy: -294.548 where: short stacking energy: -110.195 Base-Backbone interact. energy: -1.191 local terms energy: -116.379391 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -659.143479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.143479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.743479 (E_RNA) where: Base-Base interactions energy: -393.342 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.006 local terms energy: -161.396260 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -642.152571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.152571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.952571 (E_RNA) where: Base-Base interactions energy: -378.717 where: short stacking energy: -150.476 Base-Backbone interact. energy: -0.373 local terms energy: -156.862572 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -648.265565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.265565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.065565 (E_RNA) where: Base-Base interactions energy: -376.253 where: short stacking energy: -159.960 Base-Backbone interact. energy: -0.002 local terms energy: -165.841378 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -633.024651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.024651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.024651 (E_RNA) where: Base-Base interactions energy: -369.168 where: short stacking energy: -150.018 Base-Backbone interact. energy: -0.284 local terms energy: -155.572389 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -616.958927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.958927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.958927 (E_RNA) where: Base-Base interactions energy: -353.490 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.735 local terms energy: -155.257860 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -593.725705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.725705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.725705 (E_RNA) where: Base-Base interactions energy: -344.709 where: short stacking energy: -136.522 Base-Backbone interact. energy: -0.472 local terms energy: -140.544970 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -592.373007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.373007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.373007 (E_RNA) where: Base-Base interactions energy: -342.207 where: short stacking energy: -130.158 Base-Backbone interact. energy: -0.411 local terms energy: -141.755725 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -537.446827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.446827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.246827 (E_RNA) where: Base-Base interactions energy: -302.254 where: short stacking energy: -111.265 Base-Backbone interact. energy: 0.711 local terms energy: -129.703680 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -518.895359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.895359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.295359 (E_RNA) where: Base-Base interactions energy: -298.892 where: short stacking energy: -116.570 Base-Backbone interact. energy: -0.043 local terms energy: -117.359556 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -505.033573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.033573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.633573 (E_RNA) where: Base-Base interactions energy: -288.504 where: short stacking energy: -102.190 Base-Backbone interact. energy: 0.228 local terms energy: -112.528297 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -654.557295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.557295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.357295 (E_RNA) where: Base-Base interactions energy: -378.074 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.386 local terms energy: -169.896618 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -636.115349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.115349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.915349 (E_RNA) where: Base-Base interactions energy: -384.422 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.098 local terms energy: -145.395252 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -623.707419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.707419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.507419 (E_RNA) where: Base-Base interactions energy: -364.176 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.009 local terms energy: -153.322882 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: -106.200 (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: 248 Temperature: 1.050000 Total energy: -636.433098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.433098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.433098 (E_RNA) where: Base-Base interactions energy: -370.581 where: short stacking energy: -150.167 Base-Backbone interact. energy: -0.506 local terms energy: -158.165372 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -609.616243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.616243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.016243 (E_RNA) where: Base-Base interactions energy: -361.497 where: short stacking energy: -141.720 Base-Backbone interact. energy: -0.226 local terms energy: -145.293163 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -597.689849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.689849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.689849 (E_RNA) where: Base-Base interactions energy: -345.613 where: short stacking energy: -133.146 Base-Backbone interact. energy: -0.169 local terms energy: -143.907957 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -589.579801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.579801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.579801 (E_RNA) where: Base-Base interactions energy: -351.592 where: short stacking energy: -137.309 Base-Backbone interact. energy: -0.211 local terms energy: -138.776825 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -529.712650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.712650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.712650 (E_RNA) where: Base-Base interactions energy: -298.309 where: short stacking energy: -113.344 Base-Backbone interact. energy: -0.845 local terms energy: -131.558865 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -30.348 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -507.495067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.495067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.295067 (E_RNA) where: Base-Base interactions energy: -278.065 where: short stacking energy: -110.020 Base-Backbone interact. energy: -0.693 local terms energy: -122.536355 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -499.966305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.966305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.366305 (E_RNA) where: Base-Base interactions energy: -295.751 where: short stacking energy: -111.086 Base-Backbone interact. energy: -0.339 local terms energy: -101.954929 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -25.639 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -657.002394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.002394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.002394 (E_RNA) where: Base-Base interactions energy: -389.849 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.054 local terms energy: -159.099101 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: -108.000 (S_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: -628.751172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.751172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.551172 (E_RNA) where: Base-Base interactions energy: -370.334 where: short stacking energy: -148.534 Base-Backbone interact. energy: -0.688 local terms energy: -151.529111 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -624.378654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.378654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.378654 (E_RNA) where: Base-Base interactions energy: -362.487 where: short stacking energy: -146.772 Base-Backbone interact. energy: -0.102 local terms energy: -153.789227 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: -108.000 (S_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: 249 Temperature: 1.050000 Total energy: -626.657073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.657073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.657073 (E_RNA) where: Base-Base interactions energy: -364.119 where: short stacking energy: -150.791 Base-Backbone interact. energy: -0.158 local terms energy: -154.977057 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -610.030431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.030431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.630431 (E_RNA) where: Base-Base interactions energy: -347.083 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.247 local terms energy: -158.426047 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -607.281122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.281122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.081122 (E_RNA) where: Base-Base interactions energy: -356.646 where: short stacking energy: -133.073 Base-Backbone interact. energy: -0.213 local terms energy: -144.221987 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -599.783094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.783094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.383094 (E_RNA) where: Base-Base interactions energy: -347.480 where: short stacking energy: -142.094 Base-Backbone interact. energy: -0.259 local terms energy: -147.873509 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -538.986234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.986234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.586234 (E_RNA) where: Base-Base interactions energy: -301.451 where: short stacking energy: -118.861 Base-Backbone interact. energy: -0.845 local terms energy: -132.290564 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: -104.400 (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: 249 Temperature: 1.300000 Total energy: -503.084710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.084710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.884710 (E_RNA) where: Base-Base interactions energy: -284.136 where: short stacking energy: -117.895 Base-Backbone interact. energy: -0.297 local terms energy: -121.451344 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -28.472 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -508.455666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.455666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.455666 (E_RNA) where: Base-Base interactions energy: -280.144 where: short stacking energy: -104.152 Base-Backbone interact. energy: -0.168 local terms energy: -120.144058 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -655.909226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.909226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.909226 (E_RNA) where: Base-Base interactions energy: -381.028 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.001 local terms energy: -166.880044 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: -108.000 (S_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: 250 Temperature: 0.950000 Total energy: -629.893258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.893258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.693258 (E_RNA) where: Base-Base interactions energy: -368.513 where: short stacking energy: -140.671 Base-Backbone interact. energy: -0.330 local terms energy: -154.850550 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -626.690735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.690735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.490735 (E_RNA) where: Base-Base interactions energy: -367.001 where: short stacking energy: -148.257 Base-Backbone interact. energy: -0.401 local terms energy: -153.088663 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -622.926504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.926504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.526504 (E_RNA) where: Base-Base interactions energy: -363.130 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.020 local terms energy: -155.376876 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -611.037887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.037887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.637887 (E_RNA) where: Base-Base interactions energy: -356.872 where: short stacking energy: -136.942 Base-Backbone interact. energy: -0.299 local terms energy: -149.466718 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -600.683770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.683770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.083770 (E_RNA) where: Base-Base interactions energy: -358.633 where: short stacking energy: -147.260 Base-Backbone interact. energy: -0.003 local terms energy: -139.451703 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -592.466531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.466531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.466531 (E_RNA) where: Base-Base interactions energy: -337.505 where: short stacking energy: -138.028 Base-Backbone interact. energy: -0.002 local terms energy: -147.423299 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: -108.000 (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: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -542.742688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.742688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.142688 (E_RNA) where: Base-Base interactions energy: -317.156 where: short stacking energy: -116.753 Base-Backbone interact. energy: -0.688 local terms energy: -122.299166 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -518.225692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.225692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.025692 (E_RNA) where: Base-Base interactions energy: -300.823 where: short stacking energy: -108.383 Base-Backbone interact. energy: -0.471 local terms energy: -110.731735 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -500.185037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.185037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.985037 (E_RNA) where: Base-Base interactions energy: -284.849 where: short stacking energy: -109.743 Base-Backbone interact. energy: 0.116 local terms energy: -118.252131 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -659.566470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.566470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.366470 (E_RNA) where: Base-Base interactions energy: -389.343 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.001 local terms energy: -164.022273 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -624.694787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.694787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.294787 (E_RNA) where: Base-Base interactions energy: -372.760 where: short stacking energy: -145.221 Base-Backbone interact. energy: -0.069 local terms energy: -147.465507 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -625.917226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.917226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.917226 (E_RNA) where: Base-Base interactions energy: -367.089 where: short stacking energy: -151.639 Base-Backbone interact. energy: -0.002 local terms energy: -150.826041 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -627.272713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.272713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.072713 (E_RNA) where: Base-Base interactions energy: -377.562 where: short stacking energy: -153.867 Base-Backbone interact. energy: -0.002 local terms energy: -143.508517 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -613.002789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.002789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.802789 (E_RNA) where: Base-Base interactions energy: -356.523 where: short stacking energy: -138.970 Base-Backbone interact. energy: 1.938 local terms energy: -152.217533 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -608.060058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.060058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.660058 (E_RNA) where: Base-Base interactions energy: -360.763 where: short stacking energy: -150.790 Base-Backbone interact. energy: -0.010 local terms energy: -142.887032 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: -104.400 (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: 251 Temperature: 1.200000 Total energy: -585.500328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.500328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.500328 (E_RNA) where: Base-Base interactions energy: -333.129 where: short stacking energy: -134.174 Base-Backbone interact. energy: -0.021 local terms energy: -144.350218 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -526.736837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.736837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.936837 (E_RNA) where: Base-Base interactions energy: -297.959 where: short stacking energy: -115.511 Base-Backbone interact. energy: -1.890 local terms energy: -126.087137 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -28.821 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -527.170867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.170867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.770867 (E_RNA) where: Base-Base interactions energy: -298.781 where: short stacking energy: -118.542 Base-Backbone interact. energy: 0.799 local terms energy: -124.788409 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -506.527288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.527288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.127288 (E_RNA) where: Base-Base interactions energy: -300.212 where: short stacking energy: -113.084 Base-Backbone interact. energy: -0.154 local terms energy: -101.761638 where: bonds (distance) C4'-P energy: -9.292 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -654.751246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.751246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.351246 (E_RNA) where: Base-Base interactions energy: -381.149 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.484 local terms energy: -168.718461 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -628.924922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.924922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.324922 (E_RNA) where: Base-Base interactions energy: -374.131 where: short stacking energy: -141.193 Base-Backbone interact. energy: -1.014 local terms energy: -151.179750 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -626.749729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.749729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.749729 (E_RNA) where: Base-Base interactions energy: -358.148 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.413 local terms energy: -160.189564 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -614.111276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.111276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.111276 (E_RNA) where: Base-Base interactions energy: -357.236 where: short stacking energy: -144.662 Base-Backbone interact. energy: -0.289 local terms energy: -149.258404 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -628.659352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.659352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.459352 (E_RNA) where: Base-Base interactions energy: -377.698 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.045 local terms energy: -144.716608 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -594.263224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.263224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.263224 (E_RNA) where: Base-Base interactions energy: -330.011 where: short stacking energy: -135.813 Base-Backbone interact. energy: -0.019 local terms energy: -156.233611 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -603.690754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.690754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.690754 (E_RNA) where: Base-Base interactions energy: -354.298 where: short stacking energy: -142.806 Base-Backbone interact. energy: -0.742 local terms energy: -140.651014 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -536.228101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.228101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.028101 (E_RNA) where: Base-Base interactions energy: -301.455 where: short stacking energy: -115.332 Base-Backbone interact. energy: -0.704 local terms energy: -127.868997 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -508.595569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.595569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.395569 (E_RNA) where: Base-Base interactions energy: -296.738 where: short stacking energy: -119.282 Base-Backbone interact. energy: 0.541 local terms energy: -115.198839 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -509.816875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.816875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.216875 (E_RNA) where: Base-Base interactions energy: -287.155 where: short stacking energy: -112.142 Base-Backbone interact. energy: 4.518 local terms energy: -124.579640 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -646.822540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.822540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.622540 (E_RNA) where: Base-Base interactions energy: -376.044 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.004 local terms energy: -164.574606 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -629.472067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.472067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.072067 (E_RNA) where: Base-Base interactions energy: -370.746 where: short stacking energy: -142.441 Base-Backbone interact. energy: 1.157 local terms energy: -155.482620 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -627.810461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.810461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.810461 (E_RNA) where: Base-Base interactions energy: -374.027 where: short stacking energy: -153.977 Base-Backbone interact. energy: -0.017 local terms energy: -145.766474 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -636.699365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.699365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.699365 (E_RNA) where: Base-Base interactions energy: -368.917 where: short stacking energy: -148.717 Base-Backbone interact. energy: 0.069 local terms energy: -159.851513 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -624.682125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.682125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.482125 (E_RNA) where: Base-Base interactions energy: -368.288 where: short stacking energy: -153.361 Base-Backbone interact. energy: -0.074 local terms energy: -150.120024 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -589.519224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.519224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.519224 (E_RNA) where: Base-Base interactions energy: -335.092 where: short stacking energy: -137.216 Base-Backbone interact. energy: 1.935 local terms energy: -148.362510 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -589.687472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.687472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.287472 (E_RNA) where: Base-Base interactions energy: -355.039 where: short stacking energy: -142.628 Base-Backbone interact. energy: 0.502 local terms energy: -130.750332 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -527.529683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.529683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.729683 (E_RNA) where: Base-Base interactions energy: -311.925 where: short stacking energy: -119.532 Base-Backbone interact. energy: 0.332 local terms energy: -115.179465 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -530.629685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.629685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.829685 (E_RNA) where: Base-Base interactions energy: -297.421 where: short stacking energy: -123.911 Base-Backbone interact. energy: -0.148 local terms energy: -132.260766 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: -100.800 (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: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -506.636947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.636947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.636947 (E_RNA) where: Base-Base interactions energy: -292.976 where: short stacking energy: -114.952 Base-Backbone interact. energy: 0.942 local terms energy: -115.602540 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -644.198978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.198978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.198978 (E_RNA) where: Base-Base interactions energy: -381.753 where: short stacking energy: -146.767 Base-Backbone interact. energy: -0.618 local terms energy: -153.828325 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: -108.000 (S_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: 254 Temperature: 0.950000 Total energy: -644.736549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.736549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.736549 (E_RNA) where: Base-Base interactions energy: -384.622 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.042 local terms energy: -152.072387 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -636.478613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.478613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.278613 (E_RNA) where: Base-Base interactions energy: -370.307 where: short stacking energy: -148.335 Base-Backbone interact. energy: -0.012 local terms energy: -159.958640 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -625.693331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.693331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.093331 (E_RNA) where: Base-Base interactions energy: -377.156 where: short stacking energy: -148.760 Base-Backbone interact. energy: -0.017 local terms energy: -145.920472 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -618.587095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.587095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.987095 (E_RNA) where: Base-Base interactions energy: -369.784 where: short stacking energy: -148.165 Base-Backbone interact. energy: -0.417 local terms energy: -147.642241 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -604.842851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.842851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.642851 (E_RNA) where: Base-Base interactions energy: -344.806 where: short stacking energy: -150.081 Base-Backbone interact. energy: -0.157 local terms energy: -162.679835 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: -97.200 (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: 254 Temperature: 1.200000 Total energy: -522.186089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.186089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.386089 (E_RNA) where: Base-Base interactions energy: -291.670 where: short stacking energy: -112.771 Base-Backbone interact. energy: -0.306 local terms energy: -129.409716 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -579.083467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.083467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.083467 (E_RNA) where: Base-Base interactions energy: -334.095 where: short stacking energy: -131.117 Base-Backbone interact. energy: -0.812 local terms energy: -136.176470 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -522.165388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.165388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.165388 (E_RNA) where: Base-Base interactions energy: -302.889 where: short stacking energy: -123.241 Base-Backbone interact. energy: -0.712 local terms energy: -119.565261 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -531.242747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.242747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.442747 (E_RNA) where: Base-Base interactions energy: -297.697 where: short stacking energy: -117.298 Base-Backbone interact. energy: -0.120 local terms energy: -135.106195 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -653.385742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.385742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.385742 (E_RNA) where: Base-Base interactions energy: -381.936 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.042 local terms energy: -163.407110 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: -108.000 (S_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: 255 Temperature: 0.950000 Total energy: -647.661208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.661208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.661208 (E_RNA) where: Base-Base interactions energy: -383.932 where: short stacking energy: -156.654 Base-Backbone interact. energy: -0.762 local terms energy: -154.966878 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -627.631004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.631004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.631004 (E_RNA) where: Base-Base interactions energy: -365.403 where: short stacking energy: -153.172 Base-Backbone interact. energy: 1.823 local terms energy: -156.051310 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: -108.000 (S_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: 255 Temperature: 1.050000 Total energy: -623.109900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.109900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.109900 (E_RNA) where: Base-Base interactions energy: -359.912 where: short stacking energy: -140.797 Base-Backbone interact. energy: -0.243 local terms energy: -154.955329 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -620.809857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.809857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.609857 (E_RNA) where: Base-Base interactions energy: -372.543 where: short stacking energy: -147.255 Base-Backbone interact. energy: -0.212 local terms energy: -141.854858 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -623.100434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.100434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.700434 (E_RNA) where: Base-Base interactions energy: -363.646 where: short stacking energy: -156.039 Base-Backbone interact. energy: -0.437 local terms energy: -154.617107 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: -104.400 (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: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -527.552604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.552604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.752604 (E_RNA) where: Base-Base interactions energy: -284.128 where: short stacking energy: -116.589 Base-Backbone interact. energy: -0.023 local terms energy: -142.682366 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -572.073582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.073582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.673582 (E_RNA) where: Base-Base interactions energy: -328.699 where: short stacking energy: -123.694 Base-Backbone interact. energy: -0.087 local terms energy: -138.887884 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -511.577368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.577368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.977368 (E_RNA) where: Base-Base interactions energy: -286.372 where: short stacking energy: -112.469 Base-Backbone interact. energy: 1.365 local terms energy: -123.970141 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -521.031596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.031596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.231596 (E_RNA) where: Base-Base interactions energy: -299.609 where: short stacking energy: -118.272 Base-Backbone interact. energy: -1.517 local terms energy: -119.105272 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: -100.800 (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: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -657.406941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.406941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.406941 (E_RNA) where: Base-Base interactions energy: -380.931 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.982 local terms energy: -167.494344 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -633.711131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.711131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.711131 (E_RNA) where: Base-Base interactions energy: -375.885 where: short stacking energy: -145.446 Base-Backbone interact. energy: -0.545 local terms energy: -149.280583 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -625.282081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.282081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.882081 (E_RNA) where: Base-Base interactions energy: -369.422 where: short stacking energy: -138.572 Base-Backbone interact. energy: -0.069 local terms energy: -151.390648 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -616.924517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.924517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.724517 (E_RNA) where: Base-Base interactions energy: -361.008 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.040 local terms energy: -149.676029 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -623.833898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.833898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.833898 (E_RNA) where: Base-Base interactions energy: -358.782 where: short stacking energy: -145.620 Base-Backbone interact. energy: -1.158 local terms energy: -155.893615 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -605.016415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.016415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.016415 (E_RNA) where: Base-Base interactions energy: -350.527 where: short stacking energy: -143.333 Base-Backbone interact. energy: -0.063 local terms energy: -146.425620 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -607.022491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.022491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.022491 (E_RNA) where: Base-Base interactions energy: -358.010 where: short stacking energy: -140.191 Base-Backbone interact. energy: -0.125 local terms energy: -140.887191 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -506.887581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.887581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.087581 (E_RNA) where: Base-Base interactions energy: -291.665 where: short stacking energy: -108.702 Base-Backbone interact. energy: -0.936 local terms energy: -113.617690 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -518.365204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.365204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.965204 (E_RNA) where: Base-Base interactions energy: -301.500 where: short stacking energy: -114.050 Base-Backbone interact. energy: 0.449 local terms energy: -122.276138 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -541.015335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.015335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.215335 (E_RNA) where: Base-Base interactions energy: -314.535 where: short stacking energy: -125.244 Base-Backbone interact. energy: -0.763 local terms energy: -125.073968 where: bonds (distance) C4'-P energy: -10.547 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -653.749388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.749388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.349388 (E_RNA) where: Base-Base interactions energy: -394.273 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.483 local terms energy: -154.593364 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -637.332068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.332068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.132068 (E_RNA) where: Base-Base interactions energy: -378.386 where: short stacking energy: -145.799 Base-Backbone interact. energy: -0.660 local terms energy: -152.086402 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -629.637761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.637761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.637761 (E_RNA) where: Base-Base interactions energy: -369.432 where: short stacking energy: -145.693 Base-Backbone interact. energy: -0.195 local terms energy: -152.010404 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -621.930682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.930682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.930682 (E_RNA) where: Base-Base interactions energy: -357.328 where: short stacking energy: -146.514 Base-Backbone interact. energy: 0.148 local terms energy: -156.750910 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -607.593921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.593921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.393921 (E_RNA) where: Base-Base interactions energy: -365.337 where: short stacking energy: -151.412 Base-Backbone interact. energy: 0.235 local terms energy: -136.726645 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -611.913747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.913747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.913747 (E_RNA) where: Base-Base interactions energy: -354.379 where: short stacking energy: -142.854 Base-Backbone interact. energy: -0.252 local terms energy: -149.282807 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -579.005249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.005249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.405249 (E_RNA) where: Base-Base interactions energy: -342.738 where: short stacking energy: -135.788 Base-Backbone interact. energy: -0.371 local terms energy: -133.296728 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -540.453317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.453317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.653317 (E_RNA) where: Base-Base interactions energy: -303.517 where: short stacking energy: -122.970 Base-Backbone interact. energy: -0.646 local terms energy: -135.490513 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -506.229410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.229410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.629410 (E_RNA) where: Base-Base interactions energy: -295.882 where: short stacking energy: -118.544 Base-Backbone interact. energy: -1.203 local terms energy: -106.544739 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -506.136278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.136278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.136278 (E_RNA) where: Base-Base interactions energy: -296.689 where: short stacking energy: -113.707 Base-Backbone interact. energy: -0.429 local terms energy: -110.017810 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -650.988178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.988178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.988178 (E_RNA) where: Base-Base interactions energy: -372.257 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.814 local terms energy: -169.916349 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -53.279 Dist. restrs. and SS energy: -108.000 (S_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: 258 Temperature: 0.950000 Total energy: -640.184250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.184250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.184250 (E_RNA) where: Base-Base interactions energy: -378.553 where: short stacking energy: -149.832 Base-Backbone interact. energy: -0.703 local terms energy: -152.928716 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -620.158625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.158625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.158625 (E_RNA) where: Base-Base interactions energy: -351.274 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.379 local terms energy: -160.505246 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: -108.000 (S_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: 258 Temperature: 1.050000 Total energy: -614.303881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.303881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.903881 (E_RNA) where: Base-Base interactions energy: -363.160 where: short stacking energy: -136.578 Base-Backbone interact. energy: -0.065 local terms energy: -146.678938 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: -104.400 (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: 258 Temperature: 1.100000 Total energy: -621.956451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.956451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.756451 (E_RNA) where: Base-Base interactions energy: -363.452 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.579 local terms energy: -151.724893 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -614.940118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.940118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.340118 (E_RNA) where: Base-Base interactions energy: -353.543 where: short stacking energy: -148.736 Base-Backbone interact. energy: -0.198 local terms energy: -158.599064 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: -102.600 (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: 258 Temperature: 1.200000 Total energy: -585.653716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.653716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.453716 (E_RNA) where: Base-Base interactions energy: -336.168 where: short stacking energy: -140.156 Base-Backbone interact. energy: 0.184 local terms energy: -143.469844 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -529.477171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.477171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.277171 (E_RNA) where: Base-Base interactions energy: -302.889 where: short stacking energy: -111.497 Base-Backbone interact. energy: -0.948 local terms energy: -119.439595 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -528.430369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.430369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.830369 (E_RNA) where: Base-Base interactions energy: -303.297 where: short stacking energy: -123.543 Base-Backbone interact. energy: -0.680 local terms energy: -130.853701 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -26.317 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -523.093478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.093478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.293478 (E_RNA) where: Base-Base interactions energy: -289.922 where: short stacking energy: -107.394 Base-Backbone interact. energy: 1.133 local terms energy: -133.504233 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: -100.800 (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: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -655.928695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.928695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.928695 (E_RNA) where: Base-Base interactions energy: -383.683 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.280 local terms energy: -163.965928 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -647.859318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.859318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.859318 (E_RNA) where: Base-Base interactions energy: -374.166 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.006 local terms energy: -165.687502 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -631.491013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.491013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.491013 (E_RNA) where: Base-Base interactions energy: -368.942 where: short stacking energy: -147.731 Base-Backbone interact. energy: -0.726 local terms energy: -153.822444 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -635.689559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.689559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.489559 (E_RNA) where: Base-Base interactions energy: -367.878 where: short stacking energy: -155.608 Base-Backbone interact. energy: -1.053 local terms energy: -160.558459 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -605.445306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.445306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.045306 (E_RNA) where: Base-Base interactions energy: -362.059 where: short stacking energy: -140.433 Base-Backbone interact. energy: -0.354 local terms energy: -138.632465 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -614.007956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.007956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.007956 (E_RNA) where: Base-Base interactions energy: -363.173 where: short stacking energy: -147.236 Base-Backbone interact. energy: -0.407 local terms energy: -142.427340 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -600.207851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.207851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.007851 (E_RNA) where: Base-Base interactions energy: -344.798 where: short stacking energy: -138.108 Base-Backbone interact. energy: -0.023 local terms energy: -149.186730 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -529.995325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.995325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.595325 (E_RNA) where: Base-Base interactions energy: -306.171 where: short stacking energy: -108.422 Base-Backbone interact. energy: 0.730 local terms energy: -120.176739 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -530.834345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.834345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.834345 (E_RNA) where: Base-Base interactions energy: -308.374 where: short stacking energy: -121.828 Base-Backbone interact. energy: 0.763 local terms energy: -124.223461 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -503.248859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.248859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.448859 (E_RNA) where: Base-Base interactions energy: -281.031 where: short stacking energy: -110.984 Base-Backbone interact. energy: -0.386 local terms energy: -121.032188 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: -100.800 (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: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -641.190366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.190366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.190366 (E_RNA) where: Base-Base interactions energy: -375.630 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.002 local terms energy: -157.557905 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -646.706301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.706301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.706301 (E_RNA) where: Base-Base interactions energy: -373.170 where: short stacking energy: -149.883 Base-Backbone interact. energy: -0.140 local terms energy: -165.395871 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -632.272712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.272712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.272712 (E_RNA) where: Base-Base interactions energy: -362.193 where: short stacking energy: -147.858 Base-Backbone interact. energy: -0.829 local terms energy: -161.250312 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -635.305362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.305362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.105362 (E_RNA) where: Base-Base interactions energy: -370.740 where: short stacking energy: -141.001 Base-Backbone interact. energy: -0.117 local terms energy: -158.248974 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -623.596879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.596879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.596879 (E_RNA) where: Base-Base interactions energy: -359.744 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.078 local terms energy: -155.774655 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -608.298842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.298842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.098842 (E_RNA) where: Base-Base interactions energy: -366.806 where: short stacking energy: -146.748 Base-Backbone interact. energy: -0.029 local terms energy: -135.264520 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -600.315588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.315588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.515588 (E_RNA) where: Base-Base interactions energy: -348.660 where: short stacking energy: -135.008 Base-Backbone interact. energy: -1.331 local terms energy: -149.524004 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -561.350744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.350744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.950744 (E_RNA) where: Base-Base interactions energy: -322.436 where: short stacking energy: -127.994 Base-Backbone interact. energy: -0.322 local terms energy: -134.192539 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -555.889283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.889283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.489283 (E_RNA) where: Base-Base interactions energy: -308.295 where: short stacking energy: -126.008 Base-Backbone interact. energy: -0.462 local terms energy: -142.732109 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -490.877386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.877386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.677386 (E_RNA) where: Base-Base interactions energy: -274.669 where: short stacking energy: -102.716 Base-Backbone interact. energy: -0.935 local terms energy: -118.073655 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -641.136989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.136989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.936989 (E_RNA) where: Base-Base interactions energy: -377.322 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.109 local terms energy: -157.996607 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -644.227052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.227052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.227052 (E_RNA) where: Base-Base interactions energy: -377.955 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.879 local terms energy: -157.393331 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -615.476970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.476970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.276970 (E_RNA) where: Base-Base interactions energy: -357.661 where: short stacking energy: -144.296 Base-Backbone interact. energy: -0.000 local terms energy: -151.615929 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -634.290215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.290215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.290215 (E_RNA) where: Base-Base interactions energy: -372.370 where: short stacking energy: -146.734 Base-Backbone interact. energy: -0.069 local terms energy: -153.851071 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -618.063746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.063746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.663746 (E_RNA) where: Base-Base interactions energy: -365.310 where: short stacking energy: -144.945 Base-Backbone interact. energy: -0.010 local terms energy: -148.344263 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -609.837957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.837957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.437957 (E_RNA) where: Base-Base interactions energy: -361.843 where: short stacking energy: -140.341 Base-Backbone interact. energy: -0.077 local terms energy: -143.517897 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -594.609124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.609124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.609124 (E_RNA) where: Base-Base interactions energy: -345.974 where: short stacking energy: -137.779 Base-Backbone interact. energy: -0.218 local terms energy: -140.417876 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -548.867495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.867495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.467495 (E_RNA) where: Base-Base interactions energy: -311.902 where: short stacking energy: -116.969 Base-Backbone interact. energy: -0.338 local terms energy: -141.228210 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: -95.400 (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: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -516.987879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.987879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.187879 (E_RNA) where: Base-Base interactions energy: -288.412 where: short stacking energy: -108.640 Base-Backbone interact. energy: -0.522 local terms energy: -127.253819 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -493.584825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.584825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.784825 (E_RNA) where: Base-Base interactions energy: -271.041 where: short stacking energy: -105.955 Base-Backbone interact. energy: 0.121 local terms energy: -121.864280 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -651.332604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.332604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.332604 (E_RNA) where: Base-Base interactions energy: -382.785 where: short stacking energy: -163.376 Base-Backbone interact. energy: -1.265 local terms energy: -159.281995 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -636.980537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.980537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.780537 (E_RNA) where: Base-Base interactions energy: -373.643 where: short stacking energy: -148.865 Base-Backbone interact. energy: -0.634 local terms energy: -156.503660 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -633.373251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.373251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.373251 (E_RNA) where: Base-Base interactions energy: -369.498 where: short stacking energy: -142.880 Base-Backbone interact. energy: -0.097 local terms energy: -155.778343 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -645.138261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.138261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.938261 (E_RNA) where: Base-Base interactions energy: -379.997 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.123 local terms energy: -158.818062 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -624.601748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.601748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.601748 (E_RNA) where: Base-Base interactions energy: -363.618 where: short stacking energy: -148.392 Base-Backbone interact. energy: -0.047 local terms energy: -152.936946 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -608.171169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.171169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.771169 (E_RNA) where: Base-Base interactions energy: -362.826 where: short stacking energy: -137.568 Base-Backbone interact. energy: -0.032 local terms energy: -141.004352 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -606.045601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.045601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.845601 (E_RNA) where: Base-Base interactions energy: -355.149 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.374 local terms energy: -144.322727 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -517.013211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.013211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.213211 (E_RNA) where: Base-Base interactions energy: -294.791 where: short stacking energy: -110.310 Base-Backbone interact. energy: 0.232 local terms energy: -121.654162 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -531.358452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.358452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.958452 (E_RNA) where: Base-Base interactions energy: -313.712 where: short stacking energy: -122.909 Base-Backbone interact. energy: 1.120 local terms energy: -114.366419 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -495.750756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.750756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.750756 (E_RNA) where: Base-Base interactions energy: -265.128 where: short stacking energy: -101.359 Base-Backbone interact. energy: 2.082 local terms energy: -133.704894 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -655.283328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.283328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.283328 (E_RNA) where: Base-Base interactions energy: -380.220 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.002 local terms energy: -167.060883 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -646.133128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.133128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.933128 (E_RNA) where: Base-Base interactions energy: -383.603 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.278 local terms energy: -156.052349 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -629.720103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.720103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.320103 (E_RNA) where: Base-Base interactions energy: -383.457 where: short stacking energy: -151.009 Base-Backbone interact. energy: -0.478 local terms energy: -141.385393 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -642.634508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.634508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.434508 (E_RNA) where: Base-Base interactions energy: -376.465 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.160 local terms energy: -159.809215 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -610.646223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.646223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.846223 (E_RNA) where: Base-Base interactions energy: -368.514 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.290 local terms energy: -141.042006 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -605.018704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.018704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.618704 (E_RNA) where: Base-Base interactions energy: -358.503 where: short stacking energy: -147.225 Base-Backbone interact. energy: 0.576 local terms energy: -143.661339 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -600.476398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.476398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.276398 (E_RNA) where: Base-Base interactions energy: -352.793 where: short stacking energy: -135.933 Base-Backbone interact. energy: -0.221 local terms energy: -141.262969 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -555.850211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.850211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.450211 (E_RNA) where: Base-Base interactions energy: -328.212 where: short stacking energy: -110.548 Base-Backbone interact. energy: -1.238 local terms energy: -122.000556 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -519.101559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.101559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.701559 (E_RNA) where: Base-Base interactions energy: -294.796 where: short stacking energy: -121.707 Base-Backbone interact. energy: 1.706 local terms energy: -121.612351 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -502.825395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.825395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.625395 (E_RNA) where: Base-Base interactions energy: -280.230 where: short stacking energy: -104.325 Base-Backbone interact. energy: -0.067 local terms energy: -125.327988 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -654.178220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.178220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.178220 (E_RNA) where: Base-Base interactions energy: -385.234 where: short stacking energy: -149.298 Base-Backbone interact. energy: -0.159 local terms energy: -160.785861 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: -108.000 (S_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: 264 Temperature: 0.950000 Total energy: -637.775445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.775445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.575445 (E_RNA) where: Base-Base interactions energy: -380.687 where: short stacking energy: -153.972 Base-Backbone interact. energy: -0.660 local terms energy: -150.228555 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -643.207924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.207924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.007924 (E_RNA) where: Base-Base interactions energy: -375.694 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.868 local terms energy: -160.445124 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -631.352305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.352305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.352305 (E_RNA) where: Base-Base interactions energy: -371.092 where: short stacking energy: -141.741 Base-Backbone interact. energy: -0.047 local terms energy: -152.213741 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -605.002631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.002631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.402631 (E_RNA) where: Base-Base interactions energy: -349.048 where: short stacking energy: -146.473 Base-Backbone interact. energy: -0.007 local terms energy: -153.347284 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: -102.600 (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: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -601.404833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.404833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.004833 (E_RNA) where: Base-Base interactions energy: -346.980 where: short stacking energy: -147.111 Base-Backbone interact. energy: -0.263 local terms energy: -149.761249 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -606.703376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.703376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.503376 (E_RNA) where: Base-Base interactions energy: -361.887 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.348 local terms energy: -138.268063 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -524.320695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.320695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.720695 (E_RNA) where: Base-Base interactions energy: -295.858 where: short stacking energy: -114.477 Base-Backbone interact. energy: 0.335 local terms energy: -126.197404 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -552.527400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.527400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.327400 (E_RNA) where: Base-Base interactions energy: -322.059 where: short stacking energy: -122.702 Base-Backbone interact. energy: 0.285 local terms energy: -124.553389 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -502.259954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.259954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.459954 (E_RNA) where: Base-Base interactions energy: -293.301 where: short stacking energy: -113.918 Base-Backbone interact. energy: -0.469 local terms energy: -107.690171 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -664.833626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.833626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.833626 (E_RNA) where: Base-Base interactions energy: -389.610 where: short stacking energy: -154.614 Base-Backbone interact. energy: -0.002 local terms energy: -167.221258 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: -108.000 (S_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: 265 Temperature: 0.950000 Total energy: -638.259795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.259795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.259795 (E_RNA) where: Base-Base interactions energy: -374.869 where: short stacking energy: -152.329 Base-Backbone interact. energy: -0.078 local terms energy: -155.312042 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -632.938492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.938492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.938492 (E_RNA) where: Base-Base interactions energy: -372.142 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.344 local terms energy: -152.453017 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: -108.000 (S_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: 265 Temperature: 1.050000 Total energy: -616.274161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.274161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.274161 (E_RNA) where: Base-Base interactions energy: -360.518 where: short stacking energy: -144.573 Base-Backbone interact. energy: 0.189 local terms energy: -147.945504 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -629.507562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.507562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.507562 (E_RNA) where: Base-Base interactions energy: -373.565 where: short stacking energy: -141.790 Base-Backbone interact. energy: -0.276 local terms energy: -147.666169 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -606.595206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.595206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.995206 (E_RNA) where: Base-Base interactions energy: -356.924 where: short stacking energy: -147.766 Base-Backbone interact. energy: -0.307 local terms energy: -146.773867 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -607.511024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.511024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.511024 (E_RNA) where: Base-Base interactions energy: -363.756 where: short stacking energy: -144.822 Base-Backbone interact. energy: -1.062 local terms energy: -134.693688 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -539.934693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.934693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.134693 (E_RNA) where: Base-Base interactions energy: -312.685 where: short stacking energy: -119.110 Base-Backbone interact. energy: -0.518 local terms energy: -125.931567 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -532.318174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.318174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.318174 (E_RNA) where: Base-Base interactions energy: -293.470 where: short stacking energy: -109.954 Base-Backbone interact. energy: -1.976 local terms energy: -128.871879 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: -108.000 (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: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -509.943832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.943832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.743832 (E_RNA) where: Base-Base interactions energy: -293.714 where: short stacking energy: -116.969 Base-Backbone interact. energy: -0.212 local terms energy: -109.817854 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -650.565319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.565319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.565319 (E_RNA) where: Base-Base interactions energy: -372.938 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.114 local terms energy: -169.513641 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: -108.000 (S_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: 266 Temperature: 0.950000 Total energy: -632.197109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.197109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.797109 (E_RNA) where: Base-Base interactions energy: -366.674 where: short stacking energy: -144.530 Base-Backbone interact. energy: -1.113 local terms energy: -160.009657 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -634.552510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.552510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.552510 (E_RNA) where: Base-Base interactions energy: -365.577 where: short stacking energy: -145.062 Base-Backbone interact. energy: -1.739 local terms energy: -159.236724 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -626.327453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.327453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.327453 (E_RNA) where: Base-Base interactions energy: -364.561 where: short stacking energy: -139.633 Base-Backbone interact. energy: -0.057 local terms energy: -153.709478 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -614.460487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.460487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.460487 (E_RNA) where: Base-Base interactions energy: -366.022 where: short stacking energy: -145.395 Base-Backbone interact. energy: -0.048 local terms energy: -140.390978 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -620.087261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.087261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.087261 (E_RNA) where: Base-Base interactions energy: -368.717 where: short stacking energy: -143.727 Base-Backbone interact. energy: -0.128 local terms energy: -143.241849 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -607.641556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.641556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.041556 (E_RNA) where: Base-Base interactions energy: -362.460 where: short stacking energy: -142.654 Base-Backbone interact. energy: -0.405 local terms energy: -142.176310 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -543.718594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.718594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.118594 (E_RNA) where: Base-Base interactions energy: -312.704 where: short stacking energy: -111.722 Base-Backbone interact. energy: 2.710 local terms energy: -131.125529 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -516.276210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.276210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.876210 (E_RNA) where: Base-Base interactions energy: -292.678 where: short stacking energy: -107.944 Base-Backbone interact. energy: -1.723 local terms energy: -117.474923 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -510.578319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.578319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.378319 (E_RNA) where: Base-Base interactions energy: -283.907 where: short stacking energy: -109.486 Base-Backbone interact. energy: -0.331 local terms energy: -120.140275 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -654.569995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.569995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.569995 (E_RNA) where: Base-Base interactions energy: -383.077 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.002 local terms energy: -163.491404 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -642.161634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.161634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.161634 (E_RNA) where: Base-Base interactions energy: -367.235 where: short stacking energy: -146.472 Base-Backbone interact. energy: -0.402 local terms energy: -166.525293 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -617.944969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.944969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.744969 (E_RNA) where: Base-Base interactions energy: -369.116 where: short stacking energy: -139.202 Base-Backbone interact. energy: 0.504 local terms energy: -143.132713 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -624.256721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.256721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.256721 (E_RNA) where: Base-Base interactions energy: -360.541 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.232 local terms energy: -155.483358 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -627.159354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.159354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.159354 (E_RNA) where: Base-Base interactions energy: -369.805 where: short stacking energy: -137.521 Base-Backbone interact. energy: -0.180 local terms energy: -149.174451 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -612.976177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.976177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.576177 (E_RNA) where: Base-Base interactions energy: -364.521 where: short stacking energy: -140.548 Base-Backbone interact. energy: -0.128 local terms energy: -143.927747 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -596.403064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.403064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.203064 (E_RNA) where: Base-Base interactions energy: -347.789 where: short stacking energy: -141.379 Base-Backbone interact. energy: -0.079 local terms energy: -142.335316 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -526.955769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.955769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.155769 (E_RNA) where: Base-Base interactions energy: -309.182 where: short stacking energy: -126.107 Base-Backbone interact. energy: -0.585 local terms energy: -116.388580 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -538.679983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.679983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.479983 (E_RNA) where: Base-Base interactions energy: -303.672 where: short stacking energy: -115.656 Base-Backbone interact. energy: -1.126 local terms energy: -127.681792 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -513.592773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.592773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.792773 (E_RNA) where: Base-Base interactions energy: -286.637 where: short stacking energy: -113.062 Base-Backbone interact. energy: -0.139 local terms energy: -126.017104 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -658.993079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.993079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.993079 (E_RNA) where: Base-Base interactions energy: -378.171 where: short stacking energy: -150.915 Base-Backbone interact. energy: 0.425 local terms energy: -173.246977 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -648.328641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.328641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.128641 (E_RNA) where: Base-Base interactions energy: -387.932 where: short stacking energy: -154.988 Base-Backbone interact. energy: -0.002 local terms energy: -154.194492 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -623.913803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.913803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.913803 (E_RNA) where: Base-Base interactions energy: -362.086 where: short stacking energy: -147.083 Base-Backbone interact. energy: -0.131 local terms energy: -153.696309 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: -108.000 (S_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: 268 Temperature: 1.050000 Total energy: -630.110045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.110045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.110045 (E_RNA) where: Base-Base interactions energy: -368.521 where: short stacking energy: -147.334 Base-Backbone interact. energy: -0.344 local terms energy: -153.244339 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -608.046226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.046226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.046226 (E_RNA) where: Base-Base interactions energy: -362.481 where: short stacking energy: -139.040 Base-Backbone interact. energy: -0.088 local terms energy: -137.476646 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -607.548713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.548713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.348713 (E_RNA) where: Base-Base interactions energy: -352.219 where: short stacking energy: -135.486 Base-Backbone interact. energy: -0.646 local terms energy: -148.634482 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: -106.200 (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: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -594.509859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.509859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.109859 (E_RNA) where: Base-Base interactions energy: -343.955 where: short stacking energy: -135.852 Base-Backbone interact. energy: -0.855 local terms energy: -145.299980 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -527.462364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.462364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.462364 (E_RNA) where: Base-Base interactions energy: -305.737 where: short stacking energy: -111.637 Base-Backbone interact. energy: 0.634 local terms energy: -123.359107 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -29.008 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -538.432488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.432488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.832488 (E_RNA) where: Base-Base interactions energy: -304.397 where: short stacking energy: -124.081 Base-Backbone interact. energy: -0.698 local terms energy: -130.737897 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -532.422645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.422645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.022645 (E_RNA) where: Base-Base interactions energy: -310.651 where: short stacking energy: -124.170 Base-Backbone interact. energy: -1.904 local terms energy: -115.467350 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -659.479085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.479085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.279085 (E_RNA) where: Base-Base interactions energy: -386.399 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.002 local terms energy: -166.878351 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -649.005707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.005707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.005707 (E_RNA) where: Base-Base interactions energy: -373.761 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.633 local terms energy: -166.611723 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -628.984917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.984917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.984917 (E_RNA) where: Base-Base interactions energy: -362.019 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.347 local terms energy: -158.619495 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -618.287322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.287322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.287322 (E_RNA) where: Base-Base interactions energy: -361.355 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.473 local terms energy: -148.458763 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -610.903743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.903743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.303743 (E_RNA) where: Base-Base interactions energy: -366.804 where: short stacking energy: -138.937 Base-Backbone interact. energy: -0.228 local terms energy: -141.272295 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: -102.600 (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: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -604.999132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.999132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.999132 (E_RNA) where: Base-Base interactions energy: -358.100 where: short stacking energy: -140.554 Base-Backbone interact. energy: -0.370 local terms energy: -138.529565 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -600.062564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.062564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.062564 (E_RNA) where: Base-Base interactions energy: -349.112 where: short stacking energy: -141.783 Base-Backbone interact. energy: -0.003 local terms energy: -142.947162 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -545.362658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.362658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.762658 (E_RNA) where: Base-Base interactions energy: -303.950 where: short stacking energy: -110.540 Base-Backbone interact. energy: 2.265 local terms energy: -141.077775 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -538.522782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.522782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.922782 (E_RNA) where: Base-Base interactions energy: -299.739 where: short stacking energy: -113.607 Base-Backbone interact. energy: -0.333 local terms energy: -135.850720 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -547.072262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.072262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.472262 (E_RNA) where: Base-Base interactions energy: -317.973 where: short stacking energy: -133.381 Base-Backbone interact. energy: 0.510 local terms energy: -127.008979 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -11.426 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -651.924601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.924601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.924601 (E_RNA) where: Base-Base interactions energy: -378.733 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.651 local terms energy: -164.540836 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -646.052603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.052603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.052603 (E_RNA) where: Base-Base interactions energy: -378.180 where: short stacking energy: -154.922 Base-Backbone interact. energy: -0.015 local terms energy: -159.857688 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -614.389026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.389026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.989026 (E_RNA) where: Base-Base interactions energy: -370.856 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.112 local terms energy: -139.021028 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -624.518141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.518141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.118141 (E_RNA) where: Base-Base interactions energy: -368.190 where: short stacking energy: -154.741 Base-Backbone interact. energy: -0.045 local terms energy: -151.883222 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -609.790605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.790605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.190605 (E_RNA) where: Base-Base interactions energy: -356.725 where: short stacking energy: -140.488 Base-Backbone interact. energy: -0.105 local terms energy: -150.361035 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: -102.600 (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: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -615.855942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.855942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.855942 (E_RNA) where: Base-Base interactions energy: -371.781 where: short stacking energy: -148.401 Base-Backbone interact. energy: -0.873 local terms energy: -135.202247 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -604.647509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.647509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.447509 (E_RNA) where: Base-Base interactions energy: -349.441 where: short stacking energy: -139.930 Base-Backbone interact. energy: -0.314 local terms energy: -148.692390 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -538.367544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.367544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.367544 (E_RNA) where: Base-Base interactions energy: -320.227 where: short stacking energy: -129.045 Base-Backbone interact. energy: 2.257 local terms energy: -121.397617 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -568.902715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.902715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.502715 (E_RNA) where: Base-Base interactions energy: -328.082 where: short stacking energy: -127.461 Base-Backbone interact. energy: 0.064 local terms energy: -136.484473 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -515.247676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.247676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.447676 (E_RNA) where: Base-Base interactions energy: -294.569 where: short stacking energy: -111.499 Base-Backbone interact. energy: -0.448 local terms energy: -119.430526 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -653.934993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.934993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.934993 (E_RNA) where: Base-Base interactions energy: -381.845 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.005 local terms energy: -164.085144 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: -108.000 (S_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: 271 Temperature: 0.950000 Total energy: -630.969485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.969485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.769485 (E_RNA) where: Base-Base interactions energy: -364.471 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.003 local terms energy: -160.296154 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -636.440907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.440907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.440907 (E_RNA) where: Base-Base interactions energy: -370.780 where: short stacking energy: -148.155 Base-Backbone interact. energy: -0.081 local terms energy: -157.579767 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: -108.000 (S_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: -629.376117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.376117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.176117 (E_RNA) where: Base-Base interactions energy: -375.456 where: short stacking energy: -140.739 Base-Backbone interact. energy: -0.102 local terms energy: -147.618360 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -616.538425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.538425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.538425 (E_RNA) where: Base-Base interactions energy: -359.618 where: short stacking energy: -141.254 Base-Backbone interact. energy: 0.283 local terms energy: -149.203284 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -593.771880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.771880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.771880 (E_RNA) where: Base-Base interactions energy: -340.988 where: short stacking energy: -143.262 Base-Backbone interact. energy: -0.008 local terms energy: -144.776128 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -602.126323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.126323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.126323 (E_RNA) where: Base-Base interactions energy: -354.868 where: short stacking energy: -151.115 Base-Backbone interact. energy: -0.003 local terms energy: -139.328481 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -561.121174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.121174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.921174 (E_RNA) where: Base-Base interactions energy: -321.667 where: short stacking energy: -115.937 Base-Backbone interact. energy: 1.175 local terms energy: -134.439727 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -537.859419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.859419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.859419 (E_RNA) where: Base-Base interactions energy: -319.156 where: short stacking energy: -119.200 Base-Backbone interact. energy: -0.591 local terms energy: -110.111845 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: -108.000 (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: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -518.452589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.452589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.652589 (E_RNA) where: Base-Base interactions energy: -298.147 where: short stacking energy: -117.933 Base-Backbone interact. energy: -0.621 local terms energy: -118.884573 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -653.543200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.543200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.343200 (E_RNA) where: Base-Base interactions energy: -386.958 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.663 local terms energy: -159.722976 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -651.868110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.868110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.468110 (E_RNA) where: Base-Base interactions energy: -384.753 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.221 local terms energy: -162.493957 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -641.004315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.004315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.404315 (E_RNA) where: Base-Base interactions energy: -380.311 where: short stacking energy: -151.548 Base-Backbone interact. energy: -0.152 local terms energy: -157.940959 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -630.916521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.916521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.916521 (E_RNA) where: Base-Base interactions energy: -362.951 where: short stacking energy: -146.112 Base-Backbone interact. energy: -0.023 local terms energy: -159.942682 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -624.019194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.019194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.819194 (E_RNA) where: Base-Base interactions energy: -362.216 where: short stacking energy: -152.741 Base-Backbone interact. energy: -0.770 local terms energy: -154.832643 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -605.411850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.411850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.811850 (E_RNA) where: Base-Base interactions energy: -362.495 where: short stacking energy: -140.575 Base-Backbone interact. energy: -0.364 local terms energy: -139.952454 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: -102.600 (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: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -578.090879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.090879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.690879 (E_RNA) where: Base-Base interactions energy: -333.888 where: short stacking energy: -131.376 Base-Backbone interact. energy: -0.123 local terms energy: -140.005822 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -579.415379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.415379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.815379 (E_RNA) where: Base-Base interactions energy: -341.220 where: short stacking energy: -128.301 Base-Backbone interact. energy: -0.012 local terms energy: -135.583184 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -536.593241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.593241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.793241 (E_RNA) where: Base-Base interactions energy: -313.272 where: short stacking energy: -116.742 Base-Backbone interact. energy: -0.657 local terms energy: -121.864124 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: -100.800 (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: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -511.225366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.225366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.225366 (E_RNA) where: Base-Base interactions energy: -279.963 where: short stacking energy: -97.713 Base-Backbone interact. energy: 0.245 local terms energy: -123.507097 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -657.149874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.149874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.149874 (E_RNA) where: Base-Base interactions energy: -382.142 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.001 local terms energy: -167.006378 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: -108.000 (S_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: 273 Temperature: 0.950000 Total energy: -654.770395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.770395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.770395 (E_RNA) where: Base-Base interactions energy: -377.916 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.027 local terms energy: -168.826929 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -633.201787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.201787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.201787 (E_RNA) where: Base-Base interactions energy: -378.746 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.110 local terms energy: -146.345499 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -638.626184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.626184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.626184 (E_RNA) where: Base-Base interactions energy: -369.552 where: short stacking energy: -152.647 Base-Backbone interact. energy: 1.006 local terms energy: -162.079645 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -616.560184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.560184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.560184 (E_RNA) where: Base-Base interactions energy: -364.406 where: short stacking energy: -149.446 Base-Backbone interact. energy: -0.344 local terms energy: -143.810330 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -611.240051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.240051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.240051 (E_RNA) where: Base-Base interactions energy: -365.972 where: short stacking energy: -138.718 Base-Backbone interact. energy: -0.126 local terms energy: -137.141933 where: bonds (distance) C4'-P energy: -9.706 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -568.299995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.299995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.299995 (E_RNA) where: Base-Base interactions energy: -333.771 where: short stacking energy: -135.838 Base-Backbone interact. energy: -0.112 local terms energy: -129.811972 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -583.824818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.824818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.824818 (E_RNA) where: Base-Base interactions energy: -346.149 where: short stacking energy: -135.771 Base-Backbone interact. energy: -0.004 local terms energy: -129.672410 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -515.190937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.190937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.390937 (E_RNA) where: Base-Base interactions energy: -293.055 where: short stacking energy: -114.592 Base-Backbone interact. energy: -0.632 local terms energy: -120.704416 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: -100.800 (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: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -503.725672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.725672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.525672 (E_RNA) where: Base-Base interactions energy: -279.118 where: short stacking energy: -100.138 Base-Backbone interact. energy: -0.559 local terms energy: -117.849062 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -655.018786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.018786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.018786 (E_RNA) where: Base-Base interactions energy: -375.897 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.085 local terms energy: -171.037371 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: -108.000 (S_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: 274 Temperature: 0.950000 Total energy: -641.556576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.556576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.356576 (E_RNA) where: Base-Base interactions energy: -377.284 where: short stacking energy: -145.339 Base-Backbone interact. energy: -0.003 local terms energy: -158.069408 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -639.147100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.147100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.147100 (E_RNA) where: Base-Base interactions energy: -366.450 where: short stacking energy: -145.933 Base-Backbone interact. energy: -0.574 local terms energy: -164.122623 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: -108.000 (S_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: 274 Temperature: 1.050000 Total energy: -626.773199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.773199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.373199 (E_RNA) where: Base-Base interactions energy: -373.040 where: short stacking energy: -146.819 Base-Backbone interact. energy: -0.459 local terms energy: -148.873736 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -607.059490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.059490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.459490 (E_RNA) where: Base-Base interactions energy: -362.307 where: short stacking energy: -138.111 Base-Backbone interact. energy: -0.089 local terms energy: -142.062923 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -597.381498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.381498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.981498 (E_RNA) where: Base-Base interactions energy: -336.052 where: short stacking energy: -130.437 Base-Backbone interact. energy: -0.012 local terms energy: -156.917822 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -590.147828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.147828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.947828 (E_RNA) where: Base-Base interactions energy: -340.696 where: short stacking energy: -131.196 Base-Backbone interact. energy: 0.548 local terms energy: -143.800107 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -548.254881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.254881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.054881 (E_RNA) where: Base-Base interactions energy: -315.855 where: short stacking energy: -123.390 Base-Backbone interact. energy: 3.057 local terms energy: -138.256939 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -521.626492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.626492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.626492 (E_RNA) where: Base-Base interactions energy: -295.939 where: short stacking energy: -120.005 Base-Backbone interact. energy: -0.841 local terms energy: -116.846779 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: -108.000 (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: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -470.226814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.226814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.826814 (E_RNA) where: Base-Base interactions energy: -271.991 where: short stacking energy: -95.638 Base-Backbone interact. energy: -1.391 local terms energy: -101.444033 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -657.230725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.230725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.230725 (E_RNA) where: Base-Base interactions energy: -383.399 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.042 local terms energy: -165.788932 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -641.562057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.562057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.562057 (E_RNA) where: Base-Base interactions energy: -372.872 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.061 local terms energy: -160.629791 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -634.519880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.519880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.319880 (E_RNA) where: Base-Base interactions energy: -374.808 where: short stacking energy: -151.786 Base-Backbone interact. energy: -0.589 local terms energy: -152.923374 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -623.172149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.172149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.572149 (E_RNA) where: Base-Base interactions energy: -371.472 where: short stacking energy: -138.270 Base-Backbone interact. energy: -0.198 local terms energy: -148.901806 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: -102.600 (S_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: 275 Temperature: 1.100000 Total energy: -610.395551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.395551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.395551 (E_RNA) where: Base-Base interactions energy: -365.274 where: short stacking energy: -137.520 Base-Backbone interact. energy: -0.377 local terms energy: -145.744213 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -605.414682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.414682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.214682 (E_RNA) where: Base-Base interactions energy: -347.224 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.100 local terms energy: -151.891053 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -603.571741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.571741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.971741 (E_RNA) where: Base-Base interactions energy: -350.152 where: short stacking energy: -141.162 Base-Backbone interact. energy: -0.005 local terms energy: -150.814551 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -543.174793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.174793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.774793 (E_RNA) where: Base-Base interactions energy: -314.262 where: short stacking energy: -111.746 Base-Backbone interact. energy: 0.731 local terms energy: -125.243549 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -520.855221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.855221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.655221 (E_RNA) where: Base-Base interactions energy: -290.894 where: short stacking energy: -116.593 Base-Backbone interact. energy: -1.333 local terms energy: -131.428157 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -512.588831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.588831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.388831 (E_RNA) where: Base-Base interactions energy: -299.515 where: short stacking energy: -120.952 Base-Backbone interact. energy: -1.126 local terms energy: -114.747945 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -661.463883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.463883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.463883 (E_RNA) where: Base-Base interactions energy: -379.921 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.043 local terms energy: -173.500505 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -642.843938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.843938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.843938 (E_RNA) where: Base-Base interactions energy: -371.810 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.029 local terms energy: -163.005686 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -629.036953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.036953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.036953 (E_RNA) where: Base-Base interactions energy: -367.185 where: short stacking energy: -148.097 Base-Backbone interact. energy: -0.103 local terms energy: -153.749336 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -620.235234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.235234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.235234 (E_RNA) where: Base-Base interactions energy: -354.655 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.494 local terms energy: -157.086360 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -621.187921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.187921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.987921 (E_RNA) where: Base-Base interactions energy: -361.678 where: short stacking energy: -148.413 Base-Backbone interact. energy: -0.216 local terms energy: -153.093930 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -614.548461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.548461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.148461 (E_RNA) where: Base-Base interactions energy: -362.766 where: short stacking energy: -145.843 Base-Backbone interact. energy: -0.129 local terms energy: -147.254238 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -605.634425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.634425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.634425 (E_RNA) where: Base-Base interactions energy: -345.356 where: short stacking energy: -136.285 Base-Backbone interact. energy: -0.172 local terms energy: -152.106312 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -542.855152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.855152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.855152 (E_RNA) where: Base-Base interactions energy: -309.888 where: short stacking energy: -119.957 Base-Backbone interact. energy: -0.238 local terms energy: -124.729575 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -544.092869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.092869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.092869 (E_RNA) where: Base-Base interactions energy: -317.544 where: short stacking energy: -128.444 Base-Backbone interact. energy: 0.954 local terms energy: -128.502941 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: -99.000 (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: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -511.472168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.472168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.672168 (E_RNA) where: Base-Base interactions energy: -294.212 where: short stacking energy: -109.345 Base-Backbone interact. energy: -0.257 local terms energy: -116.203207 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -668.355983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.355983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.355983 (E_RNA) where: Base-Base interactions energy: -387.148 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.007 local terms energy: -173.200636 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -643.492702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.492702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.492702 (E_RNA) where: Base-Base interactions energy: -366.288 where: short stacking energy: -148.344 Base-Backbone interact. energy: -0.046 local terms energy: -169.158933 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -622.217512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.217512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.017512 (E_RNA) where: Base-Base interactions energy: -359.332 where: short stacking energy: -138.504 Base-Backbone interact. energy: -0.848 local terms energy: -155.836875 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: -106.200 (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: 277 Temperature: 1.050000 Total energy: -621.846997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.846997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.646997 (E_RNA) where: Base-Base interactions energy: -359.932 where: short stacking energy: -139.248 Base-Backbone interact. energy: -0.016 local terms energy: -155.698399 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -623.865041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.865041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.865041 (E_RNA) where: Base-Base interactions energy: -366.806 where: short stacking energy: -150.036 Base-Backbone interact. energy: -0.041 local terms energy: -149.018161 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -613.395300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.395300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.995300 (E_RNA) where: Base-Base interactions energy: -355.061 where: short stacking energy: -145.931 Base-Backbone interact. energy: -0.005 local terms energy: -153.929642 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -609.788694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.788694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.788694 (E_RNA) where: Base-Base interactions energy: -356.599 where: short stacking energy: -146.753 Base-Backbone interact. energy: -0.371 local terms energy: -144.818081 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -571.282379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.282379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.282379 (E_RNA) where: Base-Base interactions energy: -322.179 where: short stacking energy: -129.075 Base-Backbone interact. energy: -0.207 local terms energy: -140.897192 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -527.866859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.866859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.866859 (E_RNA) where: Base-Base interactions energy: -297.482 where: short stacking energy: -115.196 Base-Backbone interact. energy: -1.578 local terms energy: -120.806866 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: -108.000 (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: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -505.024039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.024039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.224039 (E_RNA) where: Base-Base interactions energy: -281.049 where: short stacking energy: -105.765 Base-Backbone interact. energy: -0.365 local terms energy: -122.810177 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -659.033556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.033556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.833556 (E_RNA) where: Base-Base interactions energy: -385.036 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.303 local terms energy: -167.493990 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -644.667747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.667747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.667747 (E_RNA) where: Base-Base interactions energy: -376.371 where: short stacking energy: -160.473 Base-Backbone interact. energy: -0.241 local terms energy: -160.055222 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -628.294771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.294771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.894771 (E_RNA) where: Base-Base interactions energy: -381.529 where: short stacking energy: -147.396 Base-Backbone interact. energy: -0.018 local terms energy: -142.347716 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -617.958294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.958294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.758294 (E_RNA) where: Base-Base interactions energy: -369.129 where: short stacking energy: -148.148 Base-Backbone interact. energy: -0.142 local terms energy: -142.487402 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -619.117020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.117020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.117020 (E_RNA) where: Base-Base interactions energy: -363.243 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.638 local terms energy: -147.235801 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -607.631384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.631384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.631384 (E_RNA) where: Base-Base interactions energy: -348.528 where: short stacking energy: -147.724 Base-Backbone interact. energy: -0.043 local terms energy: -151.060357 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -568.365668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.365668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.165668 (E_RNA) where: Base-Base interactions energy: -333.635 where: short stacking energy: -135.835 Base-Backbone interact. energy: 0.924 local terms energy: -129.454576 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -606.913885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.913885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.713885 (E_RNA) where: Base-Base interactions energy: -353.678 where: short stacking energy: -135.675 Base-Backbone interact. energy: -0.063 local terms energy: -146.972636 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -537.650713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.650713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.050713 (E_RNA) where: Base-Base interactions energy: -299.893 where: short stacking energy: -111.776 Base-Backbone interact. energy: -0.746 local terms energy: -134.412222 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -505.572681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.572681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.572681 (E_RNA) where: Base-Base interactions energy: -289.227 where: short stacking energy: -110.594 Base-Backbone interact. energy: -0.496 local terms energy: -116.849747 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -655.583205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.583205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.383205 (E_RNA) where: Base-Base interactions energy: -376.219 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.003 local terms energy: -173.249940 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -639.291822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.291822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.291822 (E_RNA) where: Base-Base interactions energy: -384.271 where: short stacking energy: -157.403 Base-Backbone interact. energy: -0.239 local terms energy: -146.781583 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -635.923097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.923097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.923097 (E_RNA) where: Base-Base interactions energy: -366.492 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.004 local terms energy: -161.427054 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: -108.000 (S_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: 279 Temperature: 1.050000 Total energy: -614.641438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.641438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.441438 (E_RNA) where: Base-Base interactions energy: -360.874 where: short stacking energy: -147.151 Base-Backbone interact. energy: -0.457 local terms energy: -147.109884 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -629.571101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.571101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.371101 (E_RNA) where: Base-Base interactions energy: -373.124 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.013 local terms energy: -150.233973 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -584.236101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.236101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.036101 (E_RNA) where: Base-Base interactions energy: -335.896 where: short stacking energy: -138.994 Base-Backbone interact. energy: -0.336 local terms energy: -141.803876 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -605.027111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.027111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.027111 (E_RNA) where: Base-Base interactions energy: -361.068 where: short stacking energy: -145.795 Base-Backbone interact. energy: -0.001 local terms energy: -135.957912 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -594.675079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.675079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.475079 (E_RNA) where: Base-Base interactions energy: -345.202 where: short stacking energy: -145.741 Base-Backbone interact. energy: 0.369 local terms energy: -143.642138 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -532.420853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.420853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.020853 (E_RNA) where: Base-Base interactions energy: -306.575 where: short stacking energy: -113.719 Base-Backbone interact. energy: -1.098 local terms energy: -120.347932 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -505.401805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.401805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.401805 (E_RNA) where: Base-Base interactions energy: -284.424 where: short stacking energy: -105.555 Base-Backbone interact. energy: 4.212 local terms energy: -126.190083 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -640.426598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.426598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.226598 (E_RNA) where: Base-Base interactions energy: -378.942 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.292 local terms energy: -157.224815 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -650.416130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.416130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.216130 (E_RNA) where: Base-Base interactions energy: -393.627 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.236 local terms energy: -150.352863 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -631.771989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.771989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.571989 (E_RNA) where: Base-Base interactions energy: -365.570 where: short stacking energy: -146.933 Base-Backbone interact. energy: -0.061 local terms energy: -159.941028 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -626.445194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.445194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.445194 (E_RNA) where: Base-Base interactions energy: -367.865 where: short stacking energy: -152.273 Base-Backbone interact. energy: -0.053 local terms energy: -150.526992 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -619.237239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.237239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.237239 (E_RNA) where: Base-Base interactions energy: -370.357 where: short stacking energy: -147.345 Base-Backbone interact. energy: -0.127 local terms energy: -140.752946 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -567.549129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.549129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.349129 (E_RNA) where: Base-Base interactions energy: -325.910 where: short stacking energy: -129.288 Base-Backbone interact. energy: -0.406 local terms energy: -135.032656 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -32.443 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -616.685037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.685037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.685037 (E_RNA) where: Base-Base interactions energy: -361.519 where: short stacking energy: -149.256 Base-Backbone interact. energy: 1.515 local terms energy: -148.680603 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -576.707256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.707256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.707256 (E_RNA) where: Base-Base interactions energy: -326.291 where: short stacking energy: -127.823 Base-Backbone interact. energy: -0.298 local terms energy: -142.118585 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -538.993841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.993841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.593841 (E_RNA) where: Base-Base interactions energy: -304.878 where: short stacking energy: -119.128 Base-Backbone interact. energy: -0.040 local terms energy: -129.820076 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -516.374631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.374631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.374631 (E_RNA) where: Base-Base interactions energy: -279.190 where: short stacking energy: -99.246 Base-Backbone interact. energy: -0.348 local terms energy: -128.837215 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -656.033746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.033746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.033746 (E_RNA) where: Base-Base interactions energy: -379.619 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.005 local terms energy: -169.176223 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -635.342960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.342960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.342960 (E_RNA) where: Base-Base interactions energy: -377.511 where: short stacking energy: -152.796 Base-Backbone interact. energy: -0.097 local terms energy: -149.734498 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -631.803126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.803126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.803126 (E_RNA) where: Base-Base interactions energy: -367.973 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.004 local terms energy: -155.826096 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: -108.000 (S_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: 281 Temperature: 1.050000 Total energy: -635.908334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.908334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.508334 (E_RNA) where: Base-Base interactions energy: -374.929 where: short stacking energy: -141.281 Base-Backbone interact. energy: -0.263 local terms energy: -156.317006 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -627.296652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.296652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.096652 (E_RNA) where: Base-Base interactions energy: -371.301 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.005 local terms energy: -149.790464 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -605.204568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.204568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.204568 (E_RNA) where: Base-Base interactions energy: -353.250 where: short stacking energy: -147.284 Base-Backbone interact. energy: -0.435 local terms energy: -144.732582 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -564.902914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.902914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.502914 (E_RNA) where: Base-Base interactions energy: -329.498 where: short stacking energy: -130.735 Base-Backbone interact. energy: -0.729 local terms energy: -130.275501 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -580.528715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.528715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.128715 (E_RNA) where: Base-Base interactions energy: -339.578 where: short stacking energy: -131.954 Base-Backbone interact. energy: 0.435 local terms energy: -136.985302 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: -104.400 (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: 281 Temperature: 1.300000 Total energy: -533.863921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.863921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.463921 (E_RNA) where: Base-Base interactions energy: -310.631 where: short stacking energy: -114.421 Base-Backbone interact. energy: -0.170 local terms energy: -118.662040 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -497.851533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.851533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.851533 (E_RNA) where: Base-Base interactions energy: -284.011 where: short stacking energy: -106.741 Base-Backbone interact. energy: 3.155 local terms energy: -108.995549 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -25.107 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -651.776716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.776716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.176716 (E_RNA) where: Base-Base interactions energy: -382.040 where: short stacking energy: -165.341 Base-Backbone interact. energy: 0.032 local terms energy: -167.201411 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: -102.600 (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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -645.402994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.402994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.402994 (E_RNA) where: Base-Base interactions energy: -375.768 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.002 local terms energy: -161.632536 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -636.689818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.689818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.489818 (E_RNA) where: Base-Base interactions energy: -369.741 where: short stacking energy: -145.493 Base-Backbone interact. energy: -0.000 local terms energy: -160.748504 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -628.088961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.088961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.088961 (E_RNA) where: Base-Base interactions energy: -364.534 where: short stacking energy: -142.436 Base-Backbone interact. energy: 2.728 local terms energy: -158.282263 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -604.124135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.124135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.924135 (E_RNA) where: Base-Base interactions energy: -353.992 where: short stacking energy: -140.562 Base-Backbone interact. energy: -0.460 local terms energy: -143.640788 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -614.596324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.596324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.396324 (E_RNA) where: Base-Base interactions energy: -361.558 where: short stacking energy: -151.423 Base-Backbone interact. energy: -0.124 local terms energy: -146.714837 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -559.968367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.968367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.168367 (E_RNA) where: Base-Base interactions energy: -330.792 where: short stacking energy: -131.768 Base-Backbone interact. energy: -0.748 local terms energy: -127.628345 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -575.116085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.116085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.716085 (E_RNA) where: Base-Base interactions energy: -330.381 where: short stacking energy: -135.621 Base-Backbone interact. energy: -0.654 local terms energy: -139.680977 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -528.508552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.508552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.108552 (E_RNA) where: Base-Base interactions energy: -296.401 where: short stacking energy: -112.131 Base-Backbone interact. energy: -0.175 local terms energy: -127.531956 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -515.487837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.487837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.287837 (E_RNA) where: Base-Base interactions energy: -273.639 where: short stacking energy: -107.413 Base-Backbone interact. energy: -0.421 local terms energy: -135.228598 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -647.582874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.582874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.582874 (E_RNA) where: Base-Base interactions energy: -375.381 where: short stacking energy: -154.679 Base-Backbone interact. energy: -1.363 local terms energy: -162.838260 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -650.028749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.028749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.028749 (E_RNA) where: Base-Base interactions energy: -380.613 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.002 local terms energy: -161.413912 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -626.135721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.135721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.135721 (E_RNA) where: Base-Base interactions energy: -364.515 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.241 local terms energy: -153.379384 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: -108.000 (S_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: -627.208706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.208706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.208706 (E_RNA) where: Base-Base interactions energy: -369.313 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.280 local terms energy: -149.615307 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -627.910547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.910547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.710547 (E_RNA) where: Base-Base interactions energy: -372.977 where: short stacking energy: -152.045 Base-Backbone interact. energy: -0.333 local terms energy: -148.400256 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -620.630405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.630405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.430405 (E_RNA) where: Base-Base interactions energy: -358.268 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.158 local terms energy: -156.004247 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -562.735020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.735020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.535020 (E_RNA) where: Base-Base interactions energy: -320.256 where: short stacking energy: -127.796 Base-Backbone interact. energy: -1.374 local terms energy: -134.961360 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -536.571145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.571145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.371145 (E_RNA) where: Base-Base interactions energy: -302.219 where: short stacking energy: -108.205 Base-Backbone interact. energy: -1.149 local terms energy: -127.003170 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: -106.200 (S_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: 283 Temperature: 1.300000 Total energy: -595.869115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.869115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.869115 (E_RNA) where: Base-Base interactions energy: -352.736 where: short stacking energy: -137.212 Base-Backbone interact. energy: 0.011 local terms energy: -135.744378 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -517.586212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.586212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.586212 (E_RNA) where: Base-Base interactions energy: -294.339 where: short stacking energy: -114.805 Base-Backbone interact. energy: -0.003 local terms energy: -116.404811 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -644.309112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.309112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.309112 (E_RNA) where: Base-Base interactions energy: -381.714 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.043 local terms energy: -154.551630 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -642.915874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.915874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.915874 (E_RNA) where: Base-Base interactions energy: -378.039 where: short stacking energy: -157.478 Base-Backbone interact. energy: 0.295 local terms energy: -157.172430 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -641.848203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.848203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.648203 (E_RNA) where: Base-Base interactions energy: -377.093 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.240 local terms energy: -158.314938 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -623.318851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.318851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.318851 (E_RNA) where: Base-Base interactions energy: -370.722 where: short stacking energy: -150.964 Base-Backbone interact. energy: -0.543 local terms energy: -144.054590 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -620.856533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.856533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.856533 (E_RNA) where: Base-Base interactions energy: -364.672 where: short stacking energy: -145.220 Base-Backbone interact. energy: -0.601 local terms energy: -147.584000 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -624.983336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.983336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.783336 (E_RNA) where: Base-Base interactions energy: -363.308 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.307 local terms energy: -155.168277 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -570.288598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.288598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.888598 (E_RNA) where: Base-Base interactions energy: -326.326 where: short stacking energy: -132.094 Base-Backbone interact. energy: -2.178 local terms energy: -137.957762 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -528.426234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.426234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.826234 (E_RNA) where: Base-Base interactions energy: -301.482 where: short stacking energy: -117.752 Base-Backbone interact. energy: -0.246 local terms energy: -124.098336 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -577.646792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.646792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.646792 (E_RNA) where: Base-Base interactions energy: -347.746 where: short stacking energy: -136.979 Base-Backbone interact. energy: -0.091 local terms energy: -121.809166 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: -108.000 (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: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -540.936482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.936482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.936482 (E_RNA) where: Base-Base interactions energy: -300.655 where: short stacking energy: -114.531 Base-Backbone interact. energy: -0.383 local terms energy: -131.898708 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -653.857234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.857234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.257234 (E_RNA) where: Base-Base interactions energy: -380.423 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.459 local terms energy: -170.375507 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -634.479021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.479021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.279021 (E_RNA) where: Base-Base interactions energy: -368.927 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.239 local terms energy: -159.113581 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -639.988379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.988379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.788379 (E_RNA) where: Base-Base interactions energy: -369.884 where: short stacking energy: -153.688 Base-Backbone interact. energy: -0.577 local terms energy: -163.327290 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -627.697529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.697529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.697529 (E_RNA) where: Base-Base interactions energy: -368.932 where: short stacking energy: -145.609 Base-Backbone interact. energy: -0.003 local terms energy: -150.762577 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -617.615859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.615859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.615859 (E_RNA) where: Base-Base interactions energy: -354.216 where: short stacking energy: -143.298 Base-Backbone interact. energy: -0.238 local terms energy: -155.162148 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -618.652186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.652186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.652186 (E_RNA) where: Base-Base interactions energy: -360.904 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.577 local terms energy: -149.171559 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -546.420893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.420893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.420893 (E_RNA) where: Base-Base interactions energy: -307.361 where: short stacking energy: -125.075 Base-Backbone interact. energy: 0.005 local terms energy: -131.064762 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -578.101866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.101866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.901866 (E_RNA) where: Base-Base interactions energy: -336.172 where: short stacking energy: -137.969 Base-Backbone interact. energy: -0.079 local terms energy: -135.651491 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -518.069296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.069296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.069296 (E_RNA) where: Base-Base interactions energy: -290.488 where: short stacking energy: -116.876 Base-Backbone interact. energy: -0.254 local terms energy: -119.326941 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: -108.000 (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: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -520.249996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.249996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.449996 (E_RNA) where: Base-Base interactions energy: -301.869 where: short stacking energy: -123.819 Base-Backbone interact. energy: -0.271 local terms energy: -117.453048 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -659.683710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.683710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.683710 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.001 local terms energy: -163.241563 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -643.254111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.254111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.454111 (E_RNA) where: Base-Base interactions energy: -380.976 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.217 local terms energy: -161.260947 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -639.250847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.250847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.250847 (E_RNA) where: Base-Base interactions energy: -371.759 where: short stacking energy: -149.909 Base-Backbone interact. energy: -0.010 local terms energy: -159.481753 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -631.364442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.364442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.364442 (E_RNA) where: Base-Base interactions energy: -369.691 where: short stacking energy: -154.071 Base-Backbone interact. energy: 1.181 local terms energy: -154.854249 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -620.921418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.921418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.521418 (E_RNA) where: Base-Base interactions energy: -360.381 where: short stacking energy: -149.012 Base-Backbone interact. energy: -0.003 local terms energy: -156.137677 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -605.132053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.132053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.932053 (E_RNA) where: Base-Base interactions energy: -351.463 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.931 local terms energy: -146.538193 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -585.987979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.987979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.787979 (E_RNA) where: Base-Base interactions energy: -340.459 where: short stacking energy: -139.161 Base-Backbone interact. energy: -0.001 local terms energy: -139.328526 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -546.496124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.496124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.496124 (E_RNA) where: Base-Base interactions energy: -319.352 where: short stacking energy: -130.941 Base-Backbone interact. energy: -0.942 local terms energy: -127.201563 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -539.075053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.075053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.075053 (E_RNA) where: Base-Base interactions energy: -307.601 where: short stacking energy: -112.942 Base-Backbone interact. energy: 1.897 local terms energy: -125.370780 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -514.193490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.193490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.393490 (E_RNA) where: Base-Base interactions energy: -297.513 where: short stacking energy: -114.798 Base-Backbone interact. energy: -0.063 local terms energy: -115.817823 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -32.185 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -649.398676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.398676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.198676 (E_RNA) where: Base-Base interactions energy: -384.526 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.598 local terms energy: -158.075020 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -641.804456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.804456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.804456 (E_RNA) where: Base-Base interactions energy: -376.032 where: short stacking energy: -150.788 Base-Backbone interact. energy: -0.017 local terms energy: -157.756097 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -643.831642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.831642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.631642 (E_RNA) where: Base-Base interactions energy: -388.154 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.237 local terms energy: -149.241138 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: -106.200 (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: 287 Temperature: 1.050000 Total energy: -636.737351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.737351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.537351 (E_RNA) where: Base-Base interactions energy: -367.708 where: short stacking energy: -152.392 Base-Backbone interact. energy: -0.645 local terms energy: -162.184344 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -618.561866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.561866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.361866 (E_RNA) where: Base-Base interactions energy: -361.586 where: short stacking energy: -151.984 Base-Backbone interact. energy: -0.184 local terms energy: -150.591284 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -610.700691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.700691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.700691 (E_RNA) where: Base-Base interactions energy: -354.997 where: short stacking energy: -142.771 Base-Backbone interact. energy: -0.242 local terms energy: -147.461592 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -599.714745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.714745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.314745 (E_RNA) where: Base-Base interactions energy: -346.111 where: short stacking energy: -135.617 Base-Backbone interact. energy: -0.051 local terms energy: -149.362252 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -542.985619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.985619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.785619 (E_RNA) where: Base-Base interactions energy: -300.337 where: short stacking energy: -116.180 Base-Backbone interact. energy: -0.538 local terms energy: -135.911331 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -521.274319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.274319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.074319 (E_RNA) where: Base-Base interactions energy: -303.391 where: short stacking energy: -122.222 Base-Backbone interact. energy: -0.238 local terms energy: -120.446076 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -530.268049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.268049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.868049 (E_RNA) where: Base-Base interactions energy: -312.266 where: short stacking energy: -122.198 Base-Backbone interact. energy: 1.556 local terms energy: -115.158084 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -642.416273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.416273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.216273 (E_RNA) where: Base-Base interactions energy: -378.390 where: short stacking energy: -149.712 Base-Backbone interact. energy: -1.030 local terms energy: -156.796610 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -651.270340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.270340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.270340 (E_RNA) where: Base-Base interactions energy: -381.998 where: short stacking energy: -153.430 Base-Backbone interact. energy: -0.243 local terms energy: -161.029204 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -640.367044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.367044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.367044 (E_RNA) where: Base-Base interactions energy: -362.809 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.001 local terms energy: -169.828875 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -616.912346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.912346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.712346 (E_RNA) where: Base-Base interactions energy: -356.681 where: short stacking energy: -145.584 Base-Backbone interact. energy: -0.228 local terms energy: -153.803257 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -613.741783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.741783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.541783 (E_RNA) where: Base-Base interactions energy: -356.376 where: short stacking energy: -145.032 Base-Backbone interact. energy: 0.058 local terms energy: -151.223683 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -622.148579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.148579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.948579 (E_RNA) where: Base-Base interactions energy: -371.156 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.004 local terms energy: -144.788698 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -611.087567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.087567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.887567 (E_RNA) where: Base-Base interactions energy: -354.415 where: short stacking energy: -133.073 Base-Backbone interact. energy: -0.521 local terms energy: -149.950834 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -564.929517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.929517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.129517 (E_RNA) where: Base-Base interactions energy: -336.909 where: short stacking energy: -126.346 Base-Backbone interact. energy: -0.998 local terms energy: -126.222672 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -524.022495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.022495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.222495 (E_RNA) where: Base-Base interactions energy: -291.371 where: short stacking energy: -114.545 Base-Backbone interact. energy: -0.681 local terms energy: -131.170841 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -514.212683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.212683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.812683 (E_RNA) where: Base-Base interactions energy: -298.258 where: short stacking energy: -111.075 Base-Backbone interact. energy: 2.454 local terms energy: -114.864954 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -647.041506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.041506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.041506 (E_RNA) where: Base-Base interactions energy: -383.379 where: short stacking energy: -152.183 Base-Backbone interact. energy: -0.781 local terms energy: -154.881674 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -644.485667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.485667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.485667 (E_RNA) where: Base-Base interactions energy: -375.492 where: short stacking energy: -152.988 Base-Backbone interact. energy: -0.638 local terms energy: -160.355252 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -635.067516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.067516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.867516 (E_RNA) where: Base-Base interactions energy: -367.233 where: short stacking energy: -152.889 Base-Backbone interact. energy: -0.101 local terms energy: -161.533308 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: -106.200 (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: 289 Temperature: 1.050000 Total energy: -629.045648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.045648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.845648 (E_RNA) where: Base-Base interactions energy: -371.791 where: short stacking energy: -143.428 Base-Backbone interact. energy: -0.076 local terms energy: -150.978485 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -612.508778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.508778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.508778 (E_RNA) where: Base-Base interactions energy: -358.735 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.162 local terms energy: -145.611347 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -610.412277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.412277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.212277 (E_RNA) where: Base-Base interactions energy: -357.886 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.075 local terms energy: -146.250994 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -584.920715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.920715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.520715 (E_RNA) where: Base-Base interactions energy: -328.303 where: short stacking energy: -130.252 Base-Backbone interact. energy: -0.287 local terms energy: -151.930427 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -546.514044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.514044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.314044 (E_RNA) where: Base-Base interactions energy: -308.010 where: short stacking energy: -121.009 Base-Backbone interact. energy: 0.431 local terms energy: -132.735821 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -538.110261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.110261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.710261 (E_RNA) where: Base-Base interactions energy: -308.896 where: short stacking energy: -122.848 Base-Backbone interact. energy: 0.618 local terms energy: -125.432841 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -522.311370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.311370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.111370 (E_RNA) where: Base-Base interactions energy: -305.835 where: short stacking energy: -115.883 Base-Backbone interact. energy: -0.373 local terms energy: -109.902949 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -649.750939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.750939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.350939 (E_RNA) where: Base-Base interactions energy: -378.877 where: short stacking energy: -146.237 Base-Backbone interact. energy: -0.487 local terms energy: -165.986723 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -652.723553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.723553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.323553 (E_RNA) where: Base-Base interactions energy: -387.211 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.177 local terms energy: -160.935335 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -643.674304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.674304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.274304 (E_RNA) where: Base-Base interactions energy: -386.509 where: short stacking energy: -147.539 Base-Backbone interact. energy: -0.140 local terms energy: -152.624961 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -626.668963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.668963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.668963 (E_RNA) where: Base-Base interactions energy: -366.959 where: short stacking energy: -149.875 Base-Backbone interact. energy: -0.037 local terms energy: -151.673155 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -618.835965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.835965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.835965 (E_RNA) where: Base-Base interactions energy: -358.839 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.124 local terms energy: -151.873056 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -609.607417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.607417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.407417 (E_RNA) where: Base-Base interactions energy: -362.524 where: short stacking energy: -146.475 Base-Backbone interact. energy: -0.280 local terms energy: -140.928674 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -573.286690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.286690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.886690 (E_RNA) where: Base-Base interactions energy: -326.954 where: short stacking energy: -135.734 Base-Backbone interact. energy: -0.465 local terms energy: -142.143994 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -548.043868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.043868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.843868 (E_RNA) where: Base-Base interactions energy: -314.201 where: short stacking energy: -127.182 Base-Backbone interact. energy: -0.065 local terms energy: -127.577741 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -562.472647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.472647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.272647 (E_RNA) where: Base-Base interactions energy: -316.468 where: short stacking energy: -133.483 Base-Backbone interact. energy: -1.283 local terms energy: -138.522348 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -525.654287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.654287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.854287 (E_RNA) where: Base-Base interactions energy: -312.851 where: short stacking energy: -126.697 Base-Backbone interact. energy: -0.025 local terms energy: -111.978180 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -657.759880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.759880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.559880 (E_RNA) where: Base-Base interactions energy: -385.385 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.326 local terms energy: -165.849481 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -646.554779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.554779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.354779 (E_RNA) where: Base-Base interactions energy: -376.692 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.265 local terms energy: -163.665690 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -638.580600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.580600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.380600 (E_RNA) where: Base-Base interactions energy: -370.725 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.099 local terms energy: -161.556756 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -626.195370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.195370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.995370 (E_RNA) where: Base-Base interactions energy: -366.871 where: short stacking energy: -142.517 Base-Backbone interact. energy: -0.122 local terms energy: -153.002518 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -633.858459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.858459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.858459 (E_RNA) where: Base-Base interactions energy: -369.274 where: short stacking energy: -152.496 Base-Backbone interact. energy: 0.042 local terms energy: -156.626099 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -602.083914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.083914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.283914 (E_RNA) where: Base-Base interactions energy: -350.565 where: short stacking energy: -150.237 Base-Backbone interact. energy: -0.010 local terms energy: -150.708838 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -588.695394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.695394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.295394 (E_RNA) where: Base-Base interactions energy: -345.993 where: short stacking energy: -136.293 Base-Backbone interact. energy: -0.002 local terms energy: -140.488654 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -578.805708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.805708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.405708 (E_RNA) where: Base-Base interactions energy: -338.775 where: short stacking energy: -144.330 Base-Backbone interact. energy: -0.173 local terms energy: -135.802063 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -536.101502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.101502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.501502 (E_RNA) where: Base-Base interactions energy: -305.132 where: short stacking energy: -126.654 Base-Backbone interact. energy: -0.547 local terms energy: -127.822719 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -521.839011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.839011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.839011 (E_RNA) where: Base-Base interactions energy: -303.599 where: short stacking energy: -131.305 Base-Backbone interact. energy: -0.017 local terms energy: -119.223623 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -654.980276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.980276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.580276 (E_RNA) where: Base-Base interactions energy: -387.140 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.238 local terms energy: -163.202009 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -640.452406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.452406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.452406 (E_RNA) where: Base-Base interactions energy: -371.058 where: short stacking energy: -151.078 Base-Backbone interact. energy: -0.112 local terms energy: -161.282561 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -642.017815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.017815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.817815 (E_RNA) where: Base-Base interactions energy: -377.687 where: short stacking energy: -153.162 Base-Backbone interact. energy: -0.025 local terms energy: -158.105581 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -623.794472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.794472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.594472 (E_RNA) where: Base-Base interactions energy: -363.827 where: short stacking energy: -144.306 Base-Backbone interact. energy: -0.073 local terms energy: -153.694549 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -618.881828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.881828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.881828 (E_RNA) where: Base-Base interactions energy: -357.828 where: short stacking energy: -150.738 Base-Backbone interact. energy: 0.066 local terms energy: -153.119027 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -607.753856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.753856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.753856 (E_RNA) where: Base-Base interactions energy: -346.327 where: short stacking energy: -146.075 Base-Backbone interact. energy: -0.913 local terms energy: -152.514112 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -587.453208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.453208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.053208 (E_RNA) where: Base-Base interactions energy: -348.564 where: short stacking energy: -135.167 Base-Backbone interact. energy: -1.040 local terms energy: -133.903653 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -577.972311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.972311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.972311 (E_RNA) where: Base-Base interactions energy: -333.792 where: short stacking energy: -141.263 Base-Backbone interact. energy: -0.004 local terms energy: -138.124745 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -531.919325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.919325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.719325 (E_RNA) where: Base-Base interactions energy: -290.904 where: short stacking energy: -116.116 Base-Backbone interact. energy: 0.216 local terms energy: -135.031813 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -519.842461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.842461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.842461 (E_RNA) where: Base-Base interactions energy: -289.143 where: short stacking energy: -115.918 Base-Backbone interact. energy: -0.178 local terms energy: -122.521932 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -656.461312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.461312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.461312 (E_RNA) where: Base-Base interactions energy: -387.882 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.002 local terms energy: -160.577653 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: -108.000 (S_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: 293 Temperature: 0.950000 Total energy: -639.400439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.400439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.400439 (E_RNA) where: Base-Base interactions energy: -376.111 where: short stacking energy: -149.194 Base-Backbone interact. energy: -0.146 local terms energy: -155.143490 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -642.234882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.234882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.834882 (E_RNA) where: Base-Base interactions energy: -373.431 where: short stacking energy: -145.082 Base-Backbone interact. energy: -0.584 local terms energy: -164.139921 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -623.842066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.842066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.442066 (E_RNA) where: Base-Base interactions energy: -364.670 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.409 local terms energy: -154.363122 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -615.832810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.832810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.632810 (E_RNA) where: Base-Base interactions energy: -351.073 where: short stacking energy: -142.116 Base-Backbone interact. energy: -0.004 local terms energy: -158.555590 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -612.149297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.149297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.149297 (E_RNA) where: Base-Base interactions energy: -360.806 where: short stacking energy: -142.142 Base-Backbone interact. energy: -0.576 local terms energy: -142.767168 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -588.663815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.663815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.463815 (E_RNA) where: Base-Base interactions energy: -338.073 where: short stacking energy: -140.074 Base-Backbone interact. energy: -0.001 local terms energy: -144.389126 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -583.790421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.790421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.590421 (E_RNA) where: Base-Base interactions energy: -349.666 where: short stacking energy: -134.188 Base-Backbone interact. energy: -0.018 local terms energy: -131.923100 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -543.310195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.310195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.110195 (E_RNA) where: Base-Base interactions energy: -302.628 where: short stacking energy: -107.203 Base-Backbone interact. energy: -0.673 local terms energy: -133.809304 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -518.197536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.197536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.197536 (E_RNA) where: Base-Base interactions energy: -303.010 where: short stacking energy: -112.436 Base-Backbone interact. energy: -0.353 local terms energy: -106.834318 where: bonds (distance) C4'-P energy: -10.742 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -653.848073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.848073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.848073 (E_RNA) where: Base-Base interactions energy: -385.187 where: short stacking energy: -151.839 Base-Backbone interact. energy: 0.832 local terms energy: -161.493388 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -651.826522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.826522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.826522 (E_RNA) where: Base-Base interactions energy: -382.046 where: short stacking energy: -154.627 Base-Backbone interact. energy: -0.018 local terms energy: -161.762951 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -644.695308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.695308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.695308 (E_RNA) where: Base-Base interactions energy: -373.006 where: short stacking energy: -150.762 Base-Backbone interact. energy: -0.350 local terms energy: -163.339701 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: -108.000 (S_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: 294 Temperature: 1.050000 Total energy: -626.826858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.826858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.826858 (E_RNA) where: Base-Base interactions energy: -361.621 where: short stacking energy: -150.577 Base-Backbone interact. energy: -0.011 local terms energy: -157.194527 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -619.119471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.119471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.119471 (E_RNA) where: Base-Base interactions energy: -354.372 where: short stacking energy: -140.801 Base-Backbone interact. energy: -0.046 local terms energy: -156.728972 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -586.270308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.270308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.070308 (E_RNA) where: Base-Base interactions energy: -347.857 where: short stacking energy: -131.524 Base-Backbone interact. energy: -0.036 local terms energy: -132.178068 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: -106.200 (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: 294 Temperature: 1.200000 Total energy: -592.353903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.353903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.153903 (E_RNA) where: Base-Base interactions energy: -338.997 where: short stacking energy: -142.299 Base-Backbone interact. energy: -0.175 local terms energy: -146.982328 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -587.881223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.881223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.481223 (E_RNA) where: Base-Base interactions energy: -334.891 where: short stacking energy: -136.652 Base-Backbone interact. energy: -0.043 local terms energy: -148.546997 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -536.525665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.525665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.725665 (E_RNA) where: Base-Base interactions energy: -300.943 where: short stacking energy: -114.426 Base-Backbone interact. energy: 0.621 local terms energy: -135.403617 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: -100.800 (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: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -517.249488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.249488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.649488 (E_RNA) where: Base-Base interactions energy: -300.485 where: short stacking energy: -108.684 Base-Backbone interact. energy: 3.851 local terms energy: -118.015732 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -643.052029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.052029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.052029 (E_RNA) where: Base-Base interactions energy: -379.935 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.262 local terms energy: -154.855669 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: -108.000 (S_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: 295 Temperature: 0.950000 Total energy: -618.376488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.376488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.376488 (E_RNA) where: Base-Base interactions energy: -366.540 where: short stacking energy: -144.525 Base-Backbone interact. energy: -0.307 local terms energy: -143.529249 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -640.371463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.371463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.371463 (E_RNA) where: Base-Base interactions energy: -371.806 where: short stacking energy: -151.704 Base-Backbone interact. energy: -0.418 local terms energy: -160.519988 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -632.245308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.245308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.245308 (E_RNA) where: Base-Base interactions energy: -361.101 where: short stacking energy: -147.579 Base-Backbone interact. energy: -0.585 local terms energy: -162.559247 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -623.103271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.103271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.103271 (E_RNA) where: Base-Base interactions energy: -364.140 where: short stacking energy: -139.738 Base-Backbone interact. energy: -0.220 local terms energy: -150.742557 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -592.346710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.346710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.346710 (E_RNA) where: Base-Base interactions energy: -337.003 where: short stacking energy: -134.648 Base-Backbone interact. energy: -0.024 local terms energy: -147.319856 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -577.132574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.132574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.132574 (E_RNA) where: Base-Base interactions energy: -323.115 where: short stacking energy: -129.756 Base-Backbone interact. energy: -0.946 local terms energy: -145.071566 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -573.139827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.139827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.139827 (E_RNA) where: Base-Base interactions energy: -320.667 where: short stacking energy: -122.993 Base-Backbone interact. energy: -0.042 local terms energy: -144.430146 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -535.024521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.024521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.824521 (E_RNA) where: Base-Base interactions energy: -306.895 where: short stacking energy: -111.380 Base-Backbone interact. energy: -0.161 local terms energy: -130.768880 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -508.397767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.397767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.197767 (E_RNA) where: Base-Base interactions energy: -288.755 where: short stacking energy: -110.113 Base-Backbone interact. energy: -1.749 local terms energy: -120.693308 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -642.794170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.794170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.794170 (E_RNA) where: Base-Base interactions energy: -374.014 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.010 local terms energy: -160.788992 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: -108.000 (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: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -641.482709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.482709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.282709 (E_RNA) where: Base-Base interactions energy: -378.874 where: short stacking energy: -145.022 Base-Backbone interact. energy: -0.051 local terms energy: -156.522557 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -644.260037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.260037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.060037 (E_RNA) where: Base-Base interactions energy: -377.675 where: short stacking energy: -155.887 Base-Backbone interact. energy: -0.073 local terms energy: -160.312239 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -629.081656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.081656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.481656 (E_RNA) where: Base-Base interactions energy: -365.369 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.239 local terms energy: -160.874121 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: -102.600 (S_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: 296 Temperature: 1.100000 Total energy: -619.677007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.677007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.277007 (E_RNA) where: Base-Base interactions energy: -360.733 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.002 local terms energy: -154.541486 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -622.569004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.569004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.169004 (E_RNA) where: Base-Base interactions energy: -365.465 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.001 local terms energy: -152.703260 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: -104.400 (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: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -588.903972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.903972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.703972 (E_RNA) where: Base-Base interactions energy: -335.210 where: short stacking energy: -137.840 Base-Backbone interact. energy: -0.071 local terms energy: -147.422610 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -554.846822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.846822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.446822 (E_RNA) where: Base-Base interactions energy: -324.770 where: short stacking energy: -119.647 Base-Backbone interact. energy: -1.021 local terms energy: -124.655691 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -541.265726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.265726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.265726 (E_RNA) where: Base-Base interactions energy: -320.127 where: short stacking energy: -113.494 Base-Backbone interact. energy: -0.431 local terms energy: -112.707813 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -527.718660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.718660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.918660 (E_RNA) where: Base-Base interactions energy: -318.303 where: short stacking energy: -118.974 Base-Backbone interact. energy: -1.148 local terms energy: -107.467611 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -647.901556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.901556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.901556 (E_RNA) where: Base-Base interactions energy: -383.395 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.396 local terms energy: -156.109884 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -650.580019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.580019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.580019 (E_RNA) where: Base-Base interactions energy: -376.893 where: short stacking energy: -154.272 Base-Backbone interact. energy: -0.705 local terms energy: -164.982154 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -644.510742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.510742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.510742 (E_RNA) where: Base-Base interactions energy: -372.968 where: short stacking energy: -150.037 Base-Backbone interact. energy: -0.589 local terms energy: -162.954637 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: -108.000 (S_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: 297 Temperature: 1.050000 Total energy: -625.880930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.880930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.680930 (E_RNA) where: Base-Base interactions energy: -369.480 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.579 local terms energy: -149.621679 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -622.994792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.994792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.794792 (E_RNA) where: Base-Base interactions energy: -357.993 where: short stacking energy: -142.651 Base-Backbone interact. energy: -0.260 local terms energy: -159.143422 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -588.725424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.725424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.525424 (E_RNA) where: Base-Base interactions energy: -344.592 where: short stacking energy: -140.213 Base-Backbone interact. energy: -0.158 local terms energy: -137.888955 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -573.986216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.986216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.386216 (E_RNA) where: Base-Base interactions energy: -325.383 where: short stacking energy: -133.898 Base-Backbone interact. energy: -0.521 local terms energy: -147.611406 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -556.414518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.414518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.414518 (E_RNA) where: Base-Base interactions energy: -330.564 where: short stacking energy: -126.209 Base-Backbone interact. energy: -0.795 local terms energy: -117.055803 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -516.263372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.263372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.063372 (E_RNA) where: Base-Base interactions energy: -292.854 where: short stacking energy: -117.380 Base-Backbone interact. energy: 1.808 local terms energy: -119.016573 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -509.461519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.461519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.461519 (E_RNA) where: Base-Base interactions energy: -298.345 where: short stacking energy: -114.196 Base-Backbone interact. energy: 1.341 local terms energy: -104.458127 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -658.972218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.972218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.972218 (E_RNA) where: Base-Base interactions energy: -386.060 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.247 local terms energy: -164.664418 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: -108.000 (S_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: 298 Temperature: 0.950000 Total energy: -633.672007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.672007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.472007 (E_RNA) where: Base-Base interactions energy: -367.845 where: short stacking energy: -152.347 Base-Backbone interact. energy: 0.130 local terms energy: -159.756269 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -633.495867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.495867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.295867 (E_RNA) where: Base-Base interactions energy: -378.117 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.440 local terms energy: -148.739262 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: -106.200 (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: 298 Temperature: 1.050000 Total energy: -622.577066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.577066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.177066 (E_RNA) where: Base-Base interactions energy: -373.217 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.105 local terms energy: -144.865711 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -617.539563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.539563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.539563 (E_RNA) where: Base-Base interactions energy: -367.256 where: short stacking energy: -150.578 Base-Backbone interact. energy: -0.366 local terms energy: -141.917297 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -604.959308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.959308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.759308 (E_RNA) where: Base-Base interactions energy: -353.865 where: short stacking energy: -145.571 Base-Backbone interact. energy: -0.284 local terms energy: -144.886469 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -584.735388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.735388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.735388 (E_RNA) where: Base-Base interactions energy: -343.731 where: short stacking energy: -130.756 Base-Backbone interact. energy: -0.168 local terms energy: -132.836622 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -559.603585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.603585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.003585 (E_RNA) where: Base-Base interactions energy: -322.030 where: short stacking energy: -133.769 Base-Backbone interact. energy: -0.109 local terms energy: -134.864997 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -508.698142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.698142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.698142 (E_RNA) where: Base-Base interactions energy: -297.747 where: short stacking energy: -113.057 Base-Backbone interact. energy: -1.465 local terms energy: -110.485655 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -28.336 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -514.709909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.709909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.709909 (E_RNA) where: Base-Base interactions energy: -304.516 where: short stacking energy: -126.631 Base-Backbone interact. energy: -0.309 local terms energy: -111.490805 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -660.116983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.116983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.116983 (E_RNA) where: Base-Base interactions energy: -386.786 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.011 local terms energy: -165.319846 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -637.795584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.795584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.795584 (E_RNA) where: Base-Base interactions energy: -375.922 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.139 local terms energy: -155.164184 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -618.941885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.941885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.741885 (E_RNA) where: Base-Base interactions energy: -366.297 where: short stacking energy: -145.138 Base-Backbone interact. energy: -0.103 local terms energy: -146.341340 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: -106.200 (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: 299 Temperature: 1.050000 Total energy: -633.555356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.555356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.555356 (E_RNA) where: Base-Base interactions energy: -366.785 where: short stacking energy: -153.566 Base-Backbone interact. energy: -0.612 local terms energy: -158.838078 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -612.849105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.849105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.649105 (E_RNA) where: Base-Base interactions energy: -368.153 where: short stacking energy: -143.895 Base-Backbone interact. energy: -0.524 local terms energy: -137.971568 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -585.805067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.805067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.805067 (E_RNA) where: Base-Base interactions energy: -346.455 where: short stacking energy: -132.444 Base-Backbone interact. energy: -0.330 local terms energy: -132.583197 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -572.260687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.260687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.260687 (E_RNA) where: Base-Base interactions energy: -326.712 where: short stacking energy: -133.147 Base-Backbone interact. energy: -0.181 local terms energy: -146.685816 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -533.999747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.999747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.599747 (E_RNA) where: Base-Base interactions energy: -312.966 where: short stacking energy: -114.758 Base-Backbone interact. energy: 1.284 local terms energy: -117.917642 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -560.041597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.041597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.441597 (E_RNA) where: Base-Base interactions energy: -330.972 where: short stacking energy: -128.335 Base-Backbone interact. energy: -0.935 local terms energy: -125.535192 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -534.246555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.246555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.046555 (E_RNA) where: Base-Base interactions energy: -306.507 where: short stacking energy: -124.093 Base-Backbone interact. energy: -0.849 local terms energy: -120.691151 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -662.129705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.129705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.129705 (E_RNA) where: Base-Base interactions energy: -388.371 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.042 local terms energy: -165.716711 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -647.670570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.670570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.670570 (E_RNA) where: Base-Base interactions energy: -370.233 where: short stacking energy: -149.302 Base-Backbone interact. energy: -0.123 local terms energy: -169.314568 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -623.453334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.453334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.453334 (E_RNA) where: Base-Base interactions energy: -369.290 where: short stacking energy: -147.291 Base-Backbone interact. energy: -0.121 local terms energy: -146.042183 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: -108.000 (S_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: 300 Temperature: 1.050000 Total energy: -625.469023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.469023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.269023 (E_RNA) where: Base-Base interactions energy: -362.481 where: short stacking energy: -146.243 Base-Backbone interact. energy: -0.033 local terms energy: -156.755537 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -619.144410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.144410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.944410 (E_RNA) where: Base-Base interactions energy: -361.066 where: short stacking energy: -145.650 Base-Backbone interact. energy: -0.095 local terms energy: -151.782939 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -595.564171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.564171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.364171 (E_RNA) where: Base-Base interactions energy: -353.537 where: short stacking energy: -141.496 Base-Backbone interact. energy: -0.405 local terms energy: -137.532252 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -572.663122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.663122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.263122 (E_RNA) where: Base-Base interactions energy: -330.286 where: short stacking energy: -133.640 Base-Backbone interact. energy: -0.334 local terms energy: -138.577312 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -543.495366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.495366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.095366 (E_RNA) where: Base-Base interactions energy: -307.536 where: short stacking energy: -113.942 Base-Backbone interact. energy: -0.302 local terms energy: -131.257319 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -538.468809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.468809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.268809 (E_RNA) where: Base-Base interactions energy: -314.310 where: short stacking energy: -117.743 Base-Backbone interact. energy: 2.212 local terms energy: -121.308186 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -525.933895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.933895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.133895 (E_RNA) where: Base-Base interactions energy: -299.749 where: short stacking energy: -114.556 Base-Backbone interact. energy: -0.321 local terms energy: -125.063473 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -654.900170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.900170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.900170 (E_RNA) where: Base-Base interactions energy: -381.589 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.184 local terms energy: -165.127025 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -635.564357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.564357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.364357 (E_RNA) where: Base-Base interactions energy: -378.520 where: short stacking energy: -147.972 Base-Backbone interact. energy: -0.106 local terms energy: -150.738448 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -647.062194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.062194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.062194 (E_RNA) where: Base-Base interactions energy: -379.093 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.001 local terms energy: -159.968505 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: -108.000 (S_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: 301 Temperature: 1.050000 Total energy: -630.682469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.682469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.482469 (E_RNA) where: Base-Base interactions energy: -366.647 where: short stacking energy: -154.021 Base-Backbone interact. energy: -0.575 local terms energy: -157.404576 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -626.061528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.061528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.061528 (E_RNA) where: Base-Base interactions energy: -368.198 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.006 local terms energy: -149.857655 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -602.013135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.013135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.013135 (E_RNA) where: Base-Base interactions energy: -348.608 where: short stacking energy: -139.256 Base-Backbone interact. energy: -1.159 local terms energy: -144.246362 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -601.748609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.748609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.748609 (E_RNA) where: Base-Base interactions energy: -347.154 where: short stacking energy: -144.537 Base-Backbone interact. energy: -0.200 local terms energy: -146.394317 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -547.856393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.856393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.856393 (E_RNA) where: Base-Base interactions energy: -319.012 where: short stacking energy: -119.336 Base-Backbone interact. energy: -1.965 local terms energy: -118.879365 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -28.847 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -529.553330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.553330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.553330 (E_RNA) where: Base-Base interactions energy: -319.674 where: short stacking energy: -120.715 Base-Backbone interact. energy: -0.996 local terms energy: -110.421088 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -514.700404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.700404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.300404 (E_RNA) where: Base-Base interactions energy: -295.913 where: short stacking energy: -120.006 Base-Backbone interact. energy: -0.141 local terms energy: -123.246655 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -657.956916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.956916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.956916 (E_RNA) where: Base-Base interactions energy: -391.055 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.333 local terms energy: -158.568187 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: -108.000 (S_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: 302 Temperature: 0.950000 Total energy: -624.421762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.421762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.421762 (E_RNA) where: Base-Base interactions energy: -368.625 where: short stacking energy: -140.377 Base-Backbone interact. energy: -0.784 local terms energy: -147.241041 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -634.338250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.338250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.738250 (E_RNA) where: Base-Base interactions energy: -378.457 where: short stacking energy: -149.750 Base-Backbone interact. energy: -0.662 local terms energy: -152.619143 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -624.871749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.871749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.671749 (E_RNA) where: Base-Base interactions energy: -357.059 where: short stacking energy: -153.398 Base-Backbone interact. energy: -0.412 local terms energy: -161.731039 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -632.845650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.845650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.845650 (E_RNA) where: Base-Base interactions energy: -361.837 where: short stacking energy: -146.028 Base-Backbone interact. energy: -0.001 local terms energy: -163.008392 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -592.317622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.317622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.317622 (E_RNA) where: Base-Base interactions energy: -343.088 where: short stacking energy: -140.285 Base-Backbone interact. energy: 1.688 local terms energy: -142.917902 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -606.877625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.877625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.677625 (E_RNA) where: Base-Base interactions energy: -360.003 where: short stacking energy: -151.382 Base-Backbone interact. energy: -0.351 local terms energy: -140.323748 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -540.488088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.488088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.488088 (E_RNA) where: Base-Base interactions energy: -307.743 where: short stacking energy: -114.440 Base-Backbone interact. energy: -1.505 local terms energy: -123.240155 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -507.550369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.550369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.350369 (E_RNA) where: Base-Base interactions energy: -274.209 where: short stacking energy: -110.889 Base-Backbone interact. energy: -0.176 local terms energy: -126.965755 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -513.290037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.290037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.690037 (E_RNA) where: Base-Base interactions energy: -307.172 where: short stacking energy: -116.540 Base-Backbone interact. energy: -0.454 local terms energy: -108.575203 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.511 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -657.762187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.762187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.762187 (E_RNA) where: Base-Base interactions energy: -378.688 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.003 local terms energy: -171.071688 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -642.321497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.321497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.321497 (E_RNA) where: Base-Base interactions energy: -372.782 where: short stacking energy: -149.438 Base-Backbone interact. energy: -0.213 local terms energy: -161.326422 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -623.808696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.808696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.408696 (E_RNA) where: Base-Base interactions energy: -363.667 where: short stacking energy: -143.476 Base-Backbone interact. energy: -0.200 local terms energy: -155.966271 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -622.952457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.952457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.952457 (E_RNA) where: Base-Base interactions energy: -362.259 where: short stacking energy: -147.082 Base-Backbone interact. energy: -0.303 local terms energy: -152.389905 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -603.593259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.593259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.593259 (E_RNA) where: Base-Base interactions energy: -350.402 where: short stacking energy: -148.354 Base-Backbone interact. energy: -0.119 local terms energy: -145.072856 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -619.522994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.522994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.522994 (E_RNA) where: Base-Base interactions energy: -361.577 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.001 local terms energy: -149.945558 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -592.919508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.919508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.319508 (E_RNA) where: Base-Base interactions energy: -333.294 where: short stacking energy: -141.459 Base-Backbone interact. energy: -0.005 local terms energy: -157.020880 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -507.725356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.725356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.525356 (E_RNA) where: Base-Base interactions energy: -275.579 where: short stacking energy: -103.434 Base-Backbone interact. energy: 0.310 local terms energy: -126.580819 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -544.948791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.948791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.748791 (E_RNA) where: Base-Base interactions energy: -316.491 where: short stacking energy: -113.700 Base-Backbone interact. energy: 1.448 local terms energy: -123.705760 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -28.587 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -505.874324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.874324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.074324 (E_RNA) where: Base-Base interactions energy: -291.170 where: short stacking energy: -108.438 Base-Backbone interact. energy: -0.461 local terms energy: -115.915718 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -642.982226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.982226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.982226 (E_RNA) where: Base-Base interactions energy: -372.154 where: short stacking energy: -147.131 Base-Backbone interact. energy: -0.017 local terms energy: -162.810692 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -658.258156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.258156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.258156 (E_RNA) where: Base-Base interactions energy: -379.877 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.035 local terms energy: -170.345603 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -639.720079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.720079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.720079 (E_RNA) where: Base-Base interactions energy: -370.739 where: short stacking energy: -150.307 Base-Backbone interact. energy: -1.215 local terms energy: -159.765807 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: -108.000 (S_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: 304 Temperature: 1.050000 Total energy: -617.841239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.841239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.841239 (E_RNA) where: Base-Base interactions energy: -354.335 where: short stacking energy: -143.695 Base-Backbone interact. energy: -0.595 local terms energy: -155.449089 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -619.047968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.047968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.647968 (E_RNA) where: Base-Base interactions energy: -361.325 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.042 local terms energy: -153.281474 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -594.340219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.340219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.940219 (E_RNA) where: Base-Base interactions energy: -346.480 where: short stacking energy: -143.172 Base-Backbone interact. energy: -0.009 local terms energy: -143.451856 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -535.999182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.999182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.199182 (E_RNA) where: Base-Base interactions energy: -296.547 where: short stacking energy: -112.633 Base-Backbone interact. energy: -0.192 local terms energy: -138.459565 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -567.339655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.339655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.539655 (E_RNA) where: Base-Base interactions energy: -324.334 where: short stacking energy: -126.766 Base-Backbone interact. energy: -0.977 local terms energy: -141.228263 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -525.950553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.950553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.950553 (E_RNA) where: Base-Base interactions energy: -295.264 where: short stacking energy: -96.149 Base-Backbone interact. energy: 0.460 local terms energy: -123.146321 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -504.478117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.478117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.678117 (E_RNA) where: Base-Base interactions energy: -284.801 where: short stacking energy: -109.287 Base-Backbone interact. energy: 0.180 local terms energy: -119.427003 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -641.312040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.312040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.312040 (E_RNA) where: Base-Base interactions energy: -375.904 where: short stacking energy: -144.453 Base-Backbone interact. energy: -0.014 local terms energy: -157.611272 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -644.278597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.278597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.078597 (E_RNA) where: Base-Base interactions energy: -368.468 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.629 local terms energy: -168.981114 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: -106.200 (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: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -634.323356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.323356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.923356 (E_RNA) where: Base-Base interactions energy: -366.564 where: short stacking energy: -143.443 Base-Backbone interact. energy: -0.575 local terms energy: -162.784665 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -627.776846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.776846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.576846 (E_RNA) where: Base-Base interactions energy: -361.680 where: short stacking energy: -147.978 Base-Backbone interact. energy: -0.668 local terms energy: -159.229161 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -619.434064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.434064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.234064 (E_RNA) where: Base-Base interactions energy: -351.124 where: short stacking energy: -149.103 Base-Backbone interact. energy: -0.738 local terms energy: -161.371989 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -599.555163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.555163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.555163 (E_RNA) where: Base-Base interactions energy: -356.739 where: short stacking energy: -129.181 Base-Backbone interact. energy: -0.182 local terms energy: -134.634528 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -525.941568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.941568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.541568 (E_RNA) where: Base-Base interactions energy: -305.082 where: short stacking energy: -109.506 Base-Backbone interact. energy: -0.561 local terms energy: -115.898785 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -546.190679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.190679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.990679 (E_RNA) where: Base-Base interactions energy: -318.416 where: short stacking energy: -134.805 Base-Backbone interact. energy: -0.155 local terms energy: -121.420069 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -514.471274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.471274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.271274 (E_RNA) where: Base-Base interactions energy: -298.895 where: short stacking energy: -110.132 Base-Backbone interact. energy: 4.621 local terms energy: -113.997062 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -23.764 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -516.764757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.764757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.364757 (E_RNA) where: Base-Base interactions energy: -295.133 where: short stacking energy: -101.437 Base-Backbone interact. energy: -0.730 local terms energy: -117.417935 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -648.897933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.897933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.697933 (E_RNA) where: Base-Base interactions energy: -371.406 where: short stacking energy: -153.434 Base-Backbone interact. energy: -0.123 local terms energy: -171.168710 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -648.058150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.058150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.058150 (E_RNA) where: Base-Base interactions energy: -386.764 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.321 local terms energy: -154.279339 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -644.072350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.072350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.672350 (E_RNA) where: Base-Base interactions energy: -378.262 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.047 local terms energy: -161.363081 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -626.484605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.484605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.484605 (E_RNA) where: Base-Base interactions energy: -368.846 where: short stacking energy: -147.196 Base-Backbone interact. energy: -0.023 local terms energy: -149.615626 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -607.628229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.628229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.628229 (E_RNA) where: Base-Base interactions energy: -359.287 where: short stacking energy: -131.327 Base-Backbone interact. energy: -0.260 local terms energy: -140.081789 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -604.663576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.663576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.663576 (E_RNA) where: Base-Base interactions energy: -350.369 where: short stacking energy: -138.131 Base-Backbone interact. energy: 0.676 local terms energy: -146.970671 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -586.488194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.488194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.688194 (E_RNA) where: Base-Base interactions energy: -344.662 where: short stacking energy: -131.759 Base-Backbone interact. energy: 0.464 local terms energy: -141.489593 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -517.245201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.245201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.645201 (E_RNA) where: Base-Base interactions energy: -290.451 where: short stacking energy: -111.434 Base-Backbone interact. energy: -0.857 local terms energy: -123.337393 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -524.513167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.513167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.513167 (E_RNA) where: Base-Base interactions energy: -309.758 where: short stacking energy: -111.851 Base-Backbone interact. energy: 1.256 local terms energy: -108.010961 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -526.154632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.154632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.354632 (E_RNA) where: Base-Base interactions energy: -300.919 where: short stacking energy: -114.129 Base-Backbone interact. energy: -1.349 local terms energy: -123.087331 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -26.476 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -650.903726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.903726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.503726 (E_RNA) where: Base-Base interactions energy: -377.773 where: short stacking energy: -144.427 Base-Backbone interact. energy: -0.017 local terms energy: -168.713119 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: -104.400 (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: 307 Temperature: 0.950000 Total energy: -643.612370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.612370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.012370 (E_RNA) where: Base-Base interactions energy: -381.777 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.248 local terms energy: -160.503945 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -625.241935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.241935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.041935 (E_RNA) where: Base-Base interactions energy: -361.939 where: short stacking energy: -137.356 Base-Backbone interact. energy: -1.224 local terms energy: -158.156726 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -621.382312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.382312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.182312 (E_RNA) where: Base-Base interactions energy: -371.384 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.979 local terms energy: -142.819764 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -633.889955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.889955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.889955 (E_RNA) where: Base-Base interactions energy: -373.666 where: short stacking energy: -150.650 Base-Backbone interact. energy: -0.014 local terms energy: -152.209512 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -611.945512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.945512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.745512 (E_RNA) where: Base-Base interactions energy: -365.350 where: short stacking energy: -144.794 Base-Backbone interact. energy: -0.088 local terms energy: -140.307128 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -589.129588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.129588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.129588 (E_RNA) where: Base-Base interactions energy: -334.690 where: short stacking energy: -137.477 Base-Backbone interact. energy: -0.281 local terms energy: -147.007939 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -522.281688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.281688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.681688 (E_RNA) where: Base-Base interactions energy: -291.397 where: short stacking energy: -109.688 Base-Backbone interact. energy: -0.053 local terms energy: -128.232125 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -520.595641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.595641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.795641 (E_RNA) where: Base-Base interactions energy: -282.327 where: short stacking energy: -117.053 Base-Backbone interact. energy: 0.217 local terms energy: -138.343292 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -510.750776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.750776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.750776 (E_RNA) where: Base-Base interactions energy: -280.722 where: short stacking energy: -107.484 Base-Backbone interact. energy: 2.436 local terms energy: -133.464866 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -655.039839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.039839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.839839 (E_RNA) where: Base-Base interactions energy: -380.819 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.414 local terms energy: -167.606251 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -652.198486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.198486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.998486 (E_RNA) where: Base-Base interactions energy: -377.124 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.003 local terms energy: -168.871406 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -52.614 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -625.486512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.486512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.286512 (E_RNA) where: Base-Base interactions energy: -369.692 where: short stacking energy: -139.967 Base-Backbone interact. energy: -1.067 local terms energy: -148.527392 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -612.235406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.235406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.235406 (E_RNA) where: Base-Base interactions energy: -350.349 where: short stacking energy: -138.488 Base-Backbone interact. energy: -0.099 local terms energy: -153.787979 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -606.116328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.116328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.916328 (E_RNA) where: Base-Base interactions energy: -362.765 where: short stacking energy: -148.353 Base-Backbone interact. energy: -0.019 local terms energy: -137.131665 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -613.357439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.357439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.357439 (E_RNA) where: Base-Base interactions energy: -354.972 where: short stacking energy: -148.956 Base-Backbone interact. energy: -0.002 local terms energy: -150.383441 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -589.170286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.170286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.170286 (E_RNA) where: Base-Base interactions energy: -344.126 where: short stacking energy: -131.268 Base-Backbone interact. energy: -0.162 local terms energy: -136.882546 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -533.776381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.776381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.576381 (E_RNA) where: Base-Base interactions energy: -309.874 where: short stacking energy: -105.542 Base-Backbone interact. energy: -0.222 local terms energy: -117.906389 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -518.024907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.024907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.024907 (E_RNA) where: Base-Base interactions energy: -291.670 where: short stacking energy: -113.521 Base-Backbone interact. energy: -0.428 local terms energy: -117.926359 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: -108.000 (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: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -494.107959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.107959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.307959 (E_RNA) where: Base-Base interactions energy: -275.246 where: short stacking energy: -106.366 Base-Backbone interact. energy: -0.193 local terms energy: -117.945526 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: -100.800 (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: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -651.712985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.712985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.712985 (E_RNA) where: Base-Base interactions energy: -381.864 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.077 local terms energy: -161.772729 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -636.166502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.166502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.166502 (E_RNA) where: Base-Base interactions energy: -374.585 where: short stacking energy: -153.227 Base-Backbone interact. energy: -0.365 local terms energy: -153.216979 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -628.855390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.855390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.855390 (E_RNA) where: Base-Base interactions energy: -368.787 where: short stacking energy: -150.532 Base-Backbone interact. energy: -0.009 local terms energy: -152.059481 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -620.631108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.631108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.231108 (E_RNA) where: Base-Base interactions energy: -373.953 where: short stacking energy: -150.138 Base-Backbone interact. energy: 0.581 local terms energy: -142.859352 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -611.664355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.664355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.464355 (E_RNA) where: Base-Base interactions energy: -351.600 where: short stacking energy: -140.786 Base-Backbone interact. energy: -0.400 local terms energy: -153.464882 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -600.977167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.977167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.977167 (E_RNA) where: Base-Base interactions energy: -348.079 where: short stacking energy: -145.109 Base-Backbone interact. energy: -0.463 local terms energy: -144.435177 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -607.395356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.395356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.795356 (E_RNA) where: Base-Base interactions energy: -352.806 where: short stacking energy: -141.707 Base-Backbone interact. energy: -0.288 local terms energy: -151.700769 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -523.428194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.428194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.628194 (E_RNA) where: Base-Base interactions energy: -294.474 where: short stacking energy: -111.277 Base-Backbone interact. energy: -0.515 local terms energy: -127.638598 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -507.634026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.634026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.834026 (E_RNA) where: Base-Base interactions energy: -291.229 where: short stacking energy: -115.228 Base-Backbone interact. energy: -0.689 local terms energy: -115.114449 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -506.653927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.653927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.053927 (E_RNA) where: Base-Base interactions energy: -296.807 where: short stacking energy: -113.097 Base-Backbone interact. energy: -0.725 local terms energy: -108.055315 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -644.241602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.241602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.041602 (E_RNA) where: Base-Base interactions energy: -375.703 where: short stacking energy: -147.037 Base-Backbone interact. energy: -0.286 local terms energy: -162.052290 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -647.437987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.437987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.237987 (E_RNA) where: Base-Base interactions energy: -386.214 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.158 local terms energy: -154.866103 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -637.614065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.614065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.414065 (E_RNA) where: Base-Base interactions energy: -363.469 where: short stacking energy: -141.559 Base-Backbone interact. energy: -0.631 local terms energy: -167.313285 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -616.410739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.410739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.410739 (E_RNA) where: Base-Base interactions energy: -356.407 where: short stacking energy: -145.916 Base-Backbone interact. energy: -1.386 local terms energy: -150.617276 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -619.254583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.254583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.254583 (E_RNA) where: Base-Base interactions energy: -356.410 where: short stacking energy: -151.867 Base-Backbone interact. energy: -0.476 local terms energy: -155.373958 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -595.789662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.789662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.389662 (E_RNA) where: Base-Base interactions energy: -357.997 where: short stacking energy: -137.701 Base-Backbone interact. energy: -0.606 local terms energy: -132.786939 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -593.050940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.050940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.850940 (E_RNA) where: Base-Base interactions energy: -345.751 where: short stacking energy: -140.643 Base-Backbone interact. energy: -0.023 local terms energy: -141.077279 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -521.296923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.296923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.696923 (E_RNA) where: Base-Base interactions energy: -289.045 where: short stacking energy: -115.101 Base-Backbone interact. energy: -0.868 local terms energy: -128.783305 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -536.060479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.060479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.260479 (E_RNA) where: Base-Base interactions energy: -306.243 where: short stacking energy: -111.378 Base-Backbone interact. energy: -0.393 local terms energy: -128.624810 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -482.066892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.066892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.066892 (E_RNA) where: Base-Base interactions energy: -279.053 where: short stacking energy: -108.558 Base-Backbone interact. energy: 0.207 local terms energy: -105.226682 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -640.462940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.462940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.462940 (E_RNA) where: Base-Base interactions energy: -381.578 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.129 local terms energy: -150.756500 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -643.201861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.201861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.201861 (E_RNA) where: Base-Base interactions energy: -378.401 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.145 local terms energy: -158.000488 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -640.774565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.774565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.774565 (E_RNA) where: Base-Base interactions energy: -373.358 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.588 local terms energy: -158.829202 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: -108.000 (S_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: 311 Temperature: 1.050000 Total energy: -613.907695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.907695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.307695 (E_RNA) where: Base-Base interactions energy: -366.319 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.298 local terms energy: -144.691088 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: -102.600 (S_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: 311 Temperature: 1.100000 Total energy: -619.173106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.173106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.173106 (E_RNA) where: Base-Base interactions energy: -367.485 where: short stacking energy: -145.291 Base-Backbone interact. energy: 1.253 local terms energy: -145.299597 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -596.271105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.271105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.271105 (E_RNA) where: Base-Base interactions energy: -354.089 where: short stacking energy: -147.973 Base-Backbone interact. energy: -0.007 local terms energy: -134.175081 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -587.308850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.308850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.708850 (E_RNA) where: Base-Base interactions energy: -347.432 where: short stacking energy: -139.659 Base-Backbone interact. energy: -0.105 local terms energy: -137.171704 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -532.640483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.640483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.840483 (E_RNA) where: Base-Base interactions energy: -293.346 where: short stacking energy: -111.757 Base-Backbone interact. energy: -0.716 local terms energy: -137.778396 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -514.562943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.562943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.762943 (E_RNA) where: Base-Base interactions energy: -288.871 where: short stacking energy: -114.780 Base-Backbone interact. energy: 1.785 local terms energy: -126.677381 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -500.392395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.392395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.592395 (E_RNA) where: Base-Base interactions energy: -291.609 where: short stacking energy: -107.012 Base-Backbone interact. energy: -0.419 local terms energy: -107.564844 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -656.014378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.014378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.014378 (E_RNA) where: Base-Base interactions energy: -387.556 where: short stacking energy: -146.278 Base-Backbone interact. energy: 0.192 local terms energy: -163.674984 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -632.368574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.368574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.368574 (E_RNA) where: Base-Base interactions energy: -366.999 where: short stacking energy: -146.228 Base-Backbone interact. energy: -0.008 local terms energy: -157.361906 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -639.443329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.443329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.243329 (E_RNA) where: Base-Base interactions energy: -380.335 where: short stacking energy: -150.508 Base-Backbone interact. energy: -0.690 local terms energy: -152.218808 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -636.101761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.101761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.101761 (E_RNA) where: Base-Base interactions energy: -371.797 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.008 local terms energy: -156.551285 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -600.519770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.519770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.519770 (E_RNA) where: Base-Base interactions energy: -346.505 where: short stacking energy: -148.232 Base-Backbone interact. energy: -0.542 local terms energy: -145.472661 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -593.956156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.956156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.956156 (E_RNA) where: Base-Base interactions energy: -337.830 where: short stacking energy: -140.214 Base-Backbone interact. energy: -0.005 local terms energy: -148.120622 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -606.271661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.271661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.271661 (E_RNA) where: Base-Base interactions energy: -349.833 where: short stacking energy: -137.942 Base-Backbone interact. energy: -0.847 local terms energy: -147.591834 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -548.390138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.390138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.190138 (E_RNA) where: Base-Base interactions energy: -320.582 where: short stacking energy: -121.931 Base-Backbone interact. energy: 5.518 local terms energy: -127.126163 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -521.546514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.546514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.346515 (E_RNA) where: Base-Base interactions energy: -301.387 where: short stacking energy: -116.920 Base-Backbone interact. energy: -1.130 local terms energy: -121.828849 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -517.361271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.361271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.761271 (E_RNA) where: Base-Base interactions energy: -298.486 where: short stacking energy: -117.464 Base-Backbone interact. energy: -0.530 local terms energy: -115.745129 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -656.722979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.722979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.722979 (E_RNA) where: Base-Base interactions energy: -382.078 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.007 local terms energy: -168.463124 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -639.213158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.213158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.213158 (E_RNA) where: Base-Base interactions energy: -367.917 where: short stacking energy: -146.794 Base-Backbone interact. energy: -0.226 local terms energy: -163.070308 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -615.483920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.483920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.483920 (E_RNA) where: Base-Base interactions energy: -363.492 where: short stacking energy: -136.005 Base-Backbone interact. energy: -0.428 local terms energy: -143.563816 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: -108.000 (S_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: 313 Temperature: 1.050000 Total energy: -599.014148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.014148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.014148 (E_RNA) where: Base-Base interactions energy: -351.564 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.000 local terms energy: -139.449347 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -630.477987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.477987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.477987 (E_RNA) where: Base-Base interactions energy: -364.472 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.166 local terms energy: -157.839754 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -588.568507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.568507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.368507 (E_RNA) where: Base-Base interactions energy: -339.066 where: short stacking energy: -136.368 Base-Backbone interact. energy: -0.121 local terms energy: -143.180935 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -598.118241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.118241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.918241 (E_RNA) where: Base-Base interactions energy: -355.844 where: short stacking energy: -140.327 Base-Backbone interact. energy: -0.329 local terms energy: -136.306685 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -529.221449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.221449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.021449 (E_RNA) where: Base-Base interactions energy: -298.700 where: short stacking energy: -117.811 Base-Backbone interact. energy: -0.751 local terms energy: -132.569653 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -533.271465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.271465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.071465 (E_RNA) where: Base-Base interactions energy: -296.368 where: short stacking energy: -121.410 Base-Backbone interact. energy: -0.238 local terms energy: -141.172565 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -506.415302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.415302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.815302 (E_RNA) where: Base-Base interactions energy: -284.817 where: short stacking energy: -104.629 Base-Backbone interact. energy: 1.226 local terms energy: -120.225123 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -649.296237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.296237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.296237 (E_RNA) where: Base-Base interactions energy: -372.591 where: short stacking energy: -151.091 Base-Backbone interact. energy: -0.127 local terms energy: -169.199530 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -648.359765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.359765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.159765 (E_RNA) where: Base-Base interactions energy: -375.987 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.721 local terms energy: -165.451174 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: -106.200 (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: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -612.852641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.852641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.852641 (E_RNA) where: Base-Base interactions energy: -354.482 where: short stacking energy: -148.274 Base-Backbone interact. energy: -0.003 local terms energy: -150.367423 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: -108.000 (S_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: 314 Temperature: 1.050000 Total energy: -613.412045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.412045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.212045 (E_RNA) where: Base-Base interactions energy: -359.535 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.164 local terms energy: -147.513340 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -626.304541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.304541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.104541 (E_RNA) where: Base-Base interactions energy: -362.239 where: short stacking energy: -151.574 Base-Backbone interact. energy: -0.599 local terms energy: -157.266283 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -599.172044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.172044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.172044 (E_RNA) where: Base-Base interactions energy: -347.295 where: short stacking energy: -145.795 Base-Backbone interact. energy: -0.436 local terms energy: -143.441577 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -592.122637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.122637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.922637 (E_RNA) where: Base-Base interactions energy: -343.461 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.010 local terms energy: -144.132045 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -44.580 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -529.224105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.224105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.624105 (E_RNA) where: Base-Base interactions energy: -300.817 where: short stacking energy: -105.929 Base-Backbone interact. energy: -0.783 local terms energy: -125.023774 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -510.686304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.686304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.086304 (E_RNA) where: Base-Base interactions energy: -298.737 where: short stacking energy: -118.511 Base-Backbone interact. energy: 1.164 local terms energy: -110.513314 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -502.224217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.224217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.424217 (E_RNA) where: Base-Base interactions energy: -281.936 where: short stacking energy: -113.316 Base-Backbone interact. energy: -1.472 local terms energy: -118.016752 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -647.604478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.604478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.604478 (E_RNA) where: Base-Base interactions energy: -377.072 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.015 local terms energy: -162.517529 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -642.201510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.201510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.201510 (E_RNA) where: Base-Base interactions energy: -375.238 where: short stacking energy: -150.764 Base-Backbone interact. energy: -0.412 local terms energy: -158.551507 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -609.333536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.333536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.333536 (E_RNA) where: Base-Base interactions energy: -359.075 where: short stacking energy: -145.511 Base-Backbone interact. energy: -0.127 local terms energy: -142.131349 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -621.959999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.959999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.959999 (E_RNA) where: Base-Base interactions energy: -359.060 where: short stacking energy: -149.539 Base-Backbone interact. energy: -0.002 local terms energy: -157.053363 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -605.055481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.055481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.855481 (E_RNA) where: Base-Base interactions energy: -350.684 where: short stacking energy: -137.064 Base-Backbone interact. energy: -0.165 local terms energy: -148.006549 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -622.999096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.999096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.599096 (E_RNA) where: Base-Base interactions energy: -361.151 where: short stacking energy: -148.128 Base-Backbone interact. energy: -0.200 local terms energy: -157.248215 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -606.451392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.451392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.051392 (E_RNA) where: Base-Base interactions energy: -349.704 where: short stacking energy: -151.229 Base-Backbone interact. energy: 0.160 local terms energy: -152.506498 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -502.957726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.957726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.957726 (E_RNA) where: Base-Base interactions energy: -281.844 where: short stacking energy: -107.271 Base-Backbone interact. energy: 4.328 local terms energy: -126.441400 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -499.252172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.252172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.252172 (E_RNA) where: Base-Base interactions energy: -275.737 where: short stacking energy: -102.218 Base-Backbone interact. energy: -0.381 local terms energy: -115.133415 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -502.103707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.103707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.303707 (E_RNA) where: Base-Base interactions energy: -295.603 where: short stacking energy: -106.825 Base-Backbone interact. energy: -1.603 local terms energy: -104.642329 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -660.789654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.789654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.789654 (E_RNA) where: Base-Base interactions energy: -385.259 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.280 local terms energy: -167.352292 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -641.649118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.649118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.049118 (E_RNA) where: Base-Base interactions energy: -378.087 where: short stacking energy: -166.511 Base-Backbone interact. energy: 0.174 local terms energy: -161.135899 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -615.076078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.076078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.876078 (E_RNA) where: Base-Base interactions energy: -356.199 where: short stacking energy: -146.494 Base-Backbone interact. energy: -0.302 local terms energy: -152.440099 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -625.512518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.512518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.512518 (E_RNA) where: Base-Base interactions energy: -368.197 where: short stacking energy: -144.776 Base-Backbone interact. energy: -0.003 local terms energy: -150.165889 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -622.863269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.863269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.463269 (E_RNA) where: Base-Base interactions energy: -365.841 where: short stacking energy: -142.998 Base-Backbone interact. energy: -0.219 local terms energy: -152.402425 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -605.011538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.011538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.011538 (E_RNA) where: Base-Base interactions energy: -369.364 where: short stacking energy: -151.709 Base-Backbone interact. energy: -0.016 local terms energy: -127.669489 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -596.724077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.724077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.524077 (E_RNA) where: Base-Base interactions energy: -356.252 where: short stacking energy: -147.745 Base-Backbone interact. energy: -0.019 local terms energy: -134.400883 where: bonds (distance) C4'-P energy: -3.827 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -508.892875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.892875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.092875 (E_RNA) where: Base-Base interactions energy: -307.367 where: short stacking energy: -113.423 Base-Backbone interact. energy: -0.327 local terms energy: -100.398836 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -525.959332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.959332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.759332 (E_RNA) where: Base-Base interactions energy: -299.899 where: short stacking energy: -107.244 Base-Backbone interact. energy: -0.598 local terms energy: -119.551669 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -542.156814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.156814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.956814 (E_RNA) where: Base-Base interactions energy: -320.562 where: short stacking energy: -124.368 Base-Backbone interact. energy: -0.125 local terms energy: -115.269974 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -659.020183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.020183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.820183 (E_RNA) where: Base-Base interactions energy: -384.808 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.060 local terms energy: -167.952411 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -645.211061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.211061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.011061 (E_RNA) where: Base-Base interactions energy: -379.853 where: short stacking energy: -156.537 Base-Backbone interact. energy: -0.534 local terms energy: -158.624059 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: -106.200 (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: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -623.033784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.033784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.033784 (E_RNA) where: Base-Base interactions energy: -367.805 where: short stacking energy: -143.180 Base-Backbone interact. energy: -0.094 local terms energy: -147.134444 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -631.838157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.838157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.838157 (E_RNA) where: Base-Base interactions energy: -365.164 where: short stacking energy: -142.780 Base-Backbone interact. energy: -0.055 local terms energy: -160.220576 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -630.239311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.239311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.039311 (E_RNA) where: Base-Base interactions energy: -369.055 where: short stacking energy: -153.353 Base-Backbone interact. energy: 0.192 local terms energy: -155.175617 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -603.286704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.286704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.886704 (E_RNA) where: Base-Base interactions energy: -350.917 where: short stacking energy: -137.776 Base-Backbone interact. energy: -0.019 local terms energy: -152.888131 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.937 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -589.480183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.480183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.280183 (E_RNA) where: Base-Base interactions energy: -338.341 where: short stacking energy: -140.160 Base-Backbone interact. energy: -0.001 local terms energy: -144.938162 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -524.229579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.229579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.829579 (E_RNA) where: Base-Base interactions energy: -311.660 where: short stacking energy: -121.250 Base-Backbone interact. energy: 0.546 local terms energy: -118.018425 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: -95.400 (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: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -522.671055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.671055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.471055 (E_RNA) where: Base-Base interactions energy: -296.851 where: short stacking energy: -123.791 Base-Backbone interact. energy: -0.758 local terms energy: -118.862358 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -546.339262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.339262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.339262 (E_RNA) where: Base-Base interactions energy: -310.017 where: short stacking energy: -124.125 Base-Backbone interact. energy: 0.056 local terms energy: -128.377645 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -646.387554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.387554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.387554 (E_RNA) where: Base-Base interactions energy: -379.838 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.578 local terms energy: -157.971746 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -650.135310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.135310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.135310 (E_RNA) where: Base-Base interactions energy: -379.232 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.042 local terms energy: -162.860898 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -632.326056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.326056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.326056 (E_RNA) where: Base-Base interactions energy: -374.577 where: short stacking energy: -144.361 Base-Backbone interact. energy: -0.279 local terms energy: -149.470815 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -626.229409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.229409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.029409 (E_RNA) where: Base-Base interactions energy: -369.034 where: short stacking energy: -154.515 Base-Backbone interact. energy: -0.258 local terms energy: -150.782874 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -620.713089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.713089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.913089 (E_RNA) where: Base-Base interactions energy: -368.999 where: short stacking energy: -151.048 Base-Backbone interact. energy: -0.393 local terms energy: -150.520431 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -601.247990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.247990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.047990 (E_RNA) where: Base-Base interactions energy: -356.439 where: short stacking energy: -151.898 Base-Backbone interact. energy: -0.150 local terms energy: -138.458869 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -603.433485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.433485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.233485 (E_RNA) where: Base-Base interactions energy: -354.430 where: short stacking energy: -133.157 Base-Backbone interact. energy: -0.267 local terms energy: -143.077052 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -545.228963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.228963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.228964 (E_RNA) where: Base-Base interactions energy: -314.729 where: short stacking energy: -120.172 Base-Backbone interact. energy: 0.689 local terms energy: -123.837690 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -543.543260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.543260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.943260 (E_RNA) where: Base-Base interactions energy: -305.470 where: short stacking energy: -119.521 Base-Backbone interact. energy: -0.081 local terms energy: -135.391849 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -494.876126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.876126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.676126 (E_RNA) where: Base-Base interactions energy: -283.899 where: short stacking energy: -117.363 Base-Backbone interact. energy: -1.665 local terms energy: -112.112106 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -29.074 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -648.352374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.352374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.752374 (E_RNA) where: Base-Base interactions energy: -378.314 where: short stacking energy: -151.781 Base-Backbone interact. energy: -0.128 local terms energy: -167.310528 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -650.788642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.788642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.788642 (E_RNA) where: Base-Base interactions energy: -386.651 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.230 local terms energy: -155.908285 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -627.584416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.584416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.984416 (E_RNA) where: Base-Base interactions energy: -367.589 where: short stacking energy: -144.227 Base-Backbone interact. energy: -1.011 local terms energy: -156.384215 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -627.615184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.615184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.415184 (E_RNA) where: Base-Base interactions energy: -365.473 where: short stacking energy: -144.472 Base-Backbone interact. energy: -0.056 local terms energy: -156.152570 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -616.377312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.377312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.377312 (E_RNA) where: Base-Base interactions energy: -360.932 where: short stacking energy: -148.550 Base-Backbone interact. energy: -0.001 local terms energy: -156.443903 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -611.330802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.330802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.330802 (E_RNA) where: Base-Base interactions energy: -349.723 where: short stacking energy: -136.985 Base-Backbone interact. energy: -0.182 local terms energy: -153.425812 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -591.055184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.055184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.655184 (E_RNA) where: Base-Base interactions energy: -336.955 where: short stacking energy: -132.945 Base-Backbone interact. energy: -0.408 local terms energy: -149.292150 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -541.302049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.302049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.102049 (E_RNA) where: Base-Base interactions energy: -307.001 where: short stacking energy: -125.456 Base-Backbone interact. energy: -0.073 local terms energy: -128.027709 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -525.927749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.927749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.527749 (E_RNA) where: Base-Base interactions energy: -305.108 where: short stacking energy: -103.423 Base-Backbone interact. energy: 2.253 local terms energy: -120.533409 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -25.147 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -510.615240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.615240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.615240 (E_RNA) where: Base-Base interactions energy: -286.473 where: short stacking energy: -108.525 Base-Backbone interact. energy: -0.298 local terms energy: -124.843982 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -26.293 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -647.994928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.994928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.994928 (E_RNA) where: Base-Base interactions energy: -381.974 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.441 local terms energy: -157.580257 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -648.728413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.728413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.528413 (E_RNA) where: Base-Base interactions energy: -375.746 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.136 local terms energy: -166.646053 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: -106.200 (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: 320 Temperature: 1.000000 Total energy: -627.663592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.663592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.463592 (E_RNA) where: Base-Base interactions energy: -369.439 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.070 local terms energy: -151.954470 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: -106.200 (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: 320 Temperature: 1.050000 Total energy: -621.018744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.018744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.818744 (E_RNA) where: Base-Base interactions energy: -362.298 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.070 local terms energy: -152.450922 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -619.849872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.849872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.249872 (E_RNA) where: Base-Base interactions energy: -361.625 where: short stacking energy: -139.256 Base-Backbone interact. energy: 0.293 local terms energy: -155.917404 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -587.339779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.339779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.139779 (E_RNA) where: Base-Base interactions energy: -343.137 where: short stacking energy: -136.739 Base-Backbone interact. energy: 1.298 local terms energy: -139.300815 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -609.364498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.364498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.364498 (E_RNA) where: Base-Base interactions energy: -363.612 where: short stacking energy: -142.528 Base-Backbone interact. energy: -0.078 local terms energy: -137.675217 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -557.898566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.898566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.698566 (E_RNA) where: Base-Base interactions energy: -330.862 where: short stacking energy: -133.378 Base-Backbone interact. energy: -0.246 local terms energy: -120.590125 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -520.607789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.607789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.007789 (E_RNA) where: Base-Base interactions energy: -291.573 where: short stacking energy: -117.358 Base-Backbone interact. energy: 0.363 local terms energy: -126.797569 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -508.190664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.190664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.390664 (E_RNA) where: Base-Base interactions energy: -305.715 where: short stacking energy: -116.597 Base-Backbone interact. energy: 0.494 local terms energy: -107.953418 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.784 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -648.207079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.207079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.207079 (E_RNA) where: Base-Base interactions energy: -378.566 where: short stacking energy: -155.102 Base-Backbone interact. energy: -1.006 local terms energy: -160.634393 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: -108.000 (S_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: -639.206081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.206081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.206081 (E_RNA) where: Base-Base interactions energy: -384.410 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.048 local terms energy: -146.747715 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -627.239910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.239910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.239910 (E_RNA) where: Base-Base interactions energy: -366.267 where: short stacking energy: -148.813 Base-Backbone interact. energy: -0.045 local terms energy: -152.927619 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -621.621594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.621594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.421594 (E_RNA) where: Base-Base interactions energy: -370.076 where: short stacking energy: -145.161 Base-Backbone interact. energy: 0.077 local terms energy: -145.422176 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -602.442120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.442120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.442120 (E_RNA) where: Base-Base interactions energy: -350.989 where: short stacking energy: -134.141 Base-Backbone interact. energy: 0.896 local terms energy: -144.349223 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -604.162555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.162555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.562555 (E_RNA) where: Base-Base interactions energy: -346.959 where: short stacking energy: -139.554 Base-Backbone interact. energy: -0.218 local terms energy: -154.384726 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -581.583925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.583925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383925 (E_RNA) where: Base-Base interactions energy: -337.909 where: short stacking energy: -134.377 Base-Backbone interact. energy: -0.276 local terms energy: -137.199389 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -542.741215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.741215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.541215 (E_RNA) where: Base-Base interactions energy: -313.814 where: short stacking energy: -110.752 Base-Backbone interact. energy: 1.208 local terms energy: -123.935496 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -532.587145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.587145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.187145 (E_RNA) where: Base-Base interactions energy: -293.373 where: short stacking energy: -115.863 Base-Backbone interact. energy: -0.204 local terms energy: -134.610541 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -519.378379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.378379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.378379 (E_RNA) where: Base-Base interactions energy: -294.683 where: short stacking energy: -106.341 Base-Backbone interact. energy: -0.358 local terms energy: -116.338080 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -654.239019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.239019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.239019 (E_RNA) where: Base-Base interactions energy: -385.116 where: short stacking energy: -163.312 Base-Backbone interact. energy: -0.109 local terms energy: -161.013659 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -633.578195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.578195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.178195 (E_RNA) where: Base-Base interactions energy: -379.541 where: short stacking energy: -146.148 Base-Backbone interact. energy: 0.049 local terms energy: -149.686752 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -635.109213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.109213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.709213 (E_RNA) where: Base-Base interactions energy: -375.099 where: short stacking energy: -145.812 Base-Backbone interact. energy: -0.006 local terms energy: -155.695631 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -620.761364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.761364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.561364 (E_RNA) where: Base-Base interactions energy: -368.379 where: short stacking energy: -153.596 Base-Backbone interact. energy: -1.427 local terms energy: -144.755394 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -601.531559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.531559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.731559 (E_RNA) where: Base-Base interactions energy: -354.595 where: short stacking energy: -144.668 Base-Backbone interact. energy: -0.058 local terms energy: -146.079119 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -591.613606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.613606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.413606 (E_RNA) where: Base-Base interactions energy: -336.552 where: short stacking energy: -141.730 Base-Backbone interact. energy: -0.657 local terms energy: -148.204234 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -546.403369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.403369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.203369 (E_RNA) where: Base-Base interactions energy: -310.403 where: short stacking energy: -115.158 Base-Backbone interact. energy: -0.262 local terms energy: -129.538529 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -562.296477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.296477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.096477 (E_RNA) where: Base-Base interactions energy: -322.103 where: short stacking energy: -122.972 Base-Backbone interact. energy: -0.335 local terms energy: -133.658574 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -535.580525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.580525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.380525 (E_RNA) where: Base-Base interactions energy: -304.563 where: short stacking energy: -118.759 Base-Backbone interact. energy: 0.062 local terms energy: -124.879232 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -498.763886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.763886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.563886 (E_RNA) where: Base-Base interactions energy: -276.525 where: short stacking energy: -103.641 Base-Backbone interact. energy: 0.602 local terms energy: -116.640513 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -664.503832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.503832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.103832 (E_RNA) where: Base-Base interactions energy: -389.862 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.000 local terms energy: -170.241118 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -635.492280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.492280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.492280 (E_RNA) where: Base-Base interactions energy: -370.219 where: short stacking energy: -144.511 Base-Backbone interact. energy: -0.493 local terms energy: -156.779682 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -629.368071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.368071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.368071 (E_RNA) where: Base-Base interactions energy: -376.116 where: short stacking energy: -147.127 Base-Backbone interact. energy: -0.140 local terms energy: -148.792884 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.681 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -601.974944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.974944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.574944 (E_RNA) where: Base-Base interactions energy: -354.603 where: short stacking energy: -141.077 Base-Backbone interact. energy: -0.445 local terms energy: -142.527417 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: -104.400 (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: 323 Temperature: 1.100000 Total energy: -608.611498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.611498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.011498 (E_RNA) where: Base-Base interactions energy: -353.111 where: short stacking energy: -141.453 Base-Backbone interact. energy: -0.367 local terms energy: -152.533399 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: -102.600 (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: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -609.319101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.319101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.919101 (E_RNA) where: Base-Base interactions energy: -360.637 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.022 local terms energy: -144.259954 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -528.176183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.176183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.176183 (E_RNA) where: Base-Base interactions energy: -304.128 where: short stacking energy: -113.208 Base-Backbone interact. energy: 0.686 local terms energy: -116.733447 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -544.493581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.493581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.493581 (E_RNA) where: Base-Base interactions energy: -300.106 where: short stacking energy: -119.153 Base-Backbone interact. energy: -0.795 local terms energy: -135.593068 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -575.624639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.624639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.224639 (E_RNA) where: Base-Base interactions energy: -336.323 where: short stacking energy: -137.007 Base-Backbone interact. energy: 2.365 local terms energy: -137.265880 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -518.609636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.609636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.209636 (E_RNA) where: Base-Base interactions energy: -292.383 where: short stacking energy: -109.278 Base-Backbone interact. energy: -0.125 local terms energy: -121.702187 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -644.860288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.860288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.860288 (E_RNA) where: Base-Base interactions energy: -380.994 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.046 local terms energy: -155.820217 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -651.262341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.262341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.262341 (E_RNA) where: Base-Base interactions energy: -369.663 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.130 local terms energy: -173.469285 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -53.803 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -615.569847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.569847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.569847 (E_RNA) where: Base-Base interactions energy: -352.744 where: short stacking energy: -148.719 Base-Backbone interact. energy: -0.006 local terms energy: -154.922752 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -622.330621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.330621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.930621 (E_RNA) where: Base-Base interactions energy: -362.371 where: short stacking energy: -151.275 Base-Backbone interact. energy: -0.139 local terms energy: -155.642635 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -607.890834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.890834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.690834 (E_RNA) where: Base-Base interactions energy: -348.314 where: short stacking energy: -144.920 Base-Backbone interact. energy: -0.224 local terms energy: -153.152210 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -598.257642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.257642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.657642 (E_RNA) where: Base-Base interactions energy: -346.517 where: short stacking energy: -141.529 Base-Backbone interact. energy: -0.330 local terms energy: -148.810170 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: -102.600 (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: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -555.644387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.644387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.444387 (E_RNA) where: Base-Base interactions energy: -312.767 where: short stacking energy: -119.490 Base-Backbone interact. energy: -0.167 local terms energy: -136.509874 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -536.158988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.158988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.358988 (E_RNA) where: Base-Base interactions energy: -309.618 where: short stacking energy: -125.210 Base-Backbone interact. energy: 0.638 local terms energy: -126.379432 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -564.238044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.238044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.638044 (E_RNA) where: Base-Base interactions energy: -331.819 where: short stacking energy: -135.498 Base-Backbone interact. energy: -0.258 local terms energy: -130.854274 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -499.598230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.598230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.598230 (E_RNA) where: Base-Base interactions energy: -280.779 where: short stacking energy: -116.932 Base-Backbone interact. energy: -0.829 local terms energy: -118.990784 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -30.754 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -652.572758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.572758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.972758 (E_RNA) where: Base-Base interactions energy: -387.677 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.302 local terms energy: -161.993660 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -653.689883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.689883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.689883 (E_RNA) where: Base-Base interactions energy: -378.294 where: short stacking energy: -156.710 Base-Backbone interact. energy: -0.003 local terms energy: -169.695720 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -634.339138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.339138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.339138 (E_RNA) where: Base-Base interactions energy: -368.747 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.607 local terms energy: -156.985530 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -619.320870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.320870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.720870 (E_RNA) where: Base-Base interactions energy: -360.163 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.059 local terms energy: -156.498413 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -604.493691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.493691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.493691 (E_RNA) where: Base-Base interactions energy: -347.045 where: short stacking energy: -149.139 Base-Backbone interact. energy: 0.733 local terms energy: -150.181689 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -612.002626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.002626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.602626 (E_RNA) where: Base-Base interactions energy: -361.419 where: short stacking energy: -140.584 Base-Backbone interact. energy: -0.076 local terms energy: -147.140115 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -560.229256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.229256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.829256 (E_RNA) where: Base-Base interactions energy: -325.812 where: short stacking energy: -126.262 Base-Backbone interact. energy: -0.200 local terms energy: -129.816672 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -580.250410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.250410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.050410 (E_RNA) where: Base-Base interactions energy: -330.519 where: short stacking energy: -138.499 Base-Backbone interact. energy: -0.006 local terms energy: -143.525412 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -511.433862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.433862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.433862 (E_RNA) where: Base-Base interactions energy: -287.275 where: short stacking energy: -103.932 Base-Backbone interact. energy: -0.547 local terms energy: -115.612082 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -498.161246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.161246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.161246 (E_RNA) where: Base-Base interactions energy: -286.515 where: short stacking energy: -107.890 Base-Backbone interact. energy: -0.806 local terms energy: -111.839728 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -26.595 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -647.025169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.025169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.425169 (E_RNA) where: Base-Base interactions energy: -376.509 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.237 local terms energy: -167.678368 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -628.623904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.623904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.623904 (E_RNA) where: Base-Base interactions energy: -374.045 where: short stacking energy: -149.146 Base-Backbone interact. energy: -0.141 local terms energy: -146.508402 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -645.289746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.289746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.889746 (E_RNA) where: Base-Base interactions energy: -379.809 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.263 local terms energy: -160.817310 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -616.335223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.335223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.135223 (E_RNA) where: Base-Base interactions energy: -357.152 where: short stacking energy: -140.590 Base-Backbone interact. energy: -0.282 local terms energy: -152.701805 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -623.343640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.343640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.343640 (E_RNA) where: Base-Base interactions energy: -357.778 where: short stacking energy: -148.925 Base-Backbone interact. energy: -0.001 local terms energy: -157.564774 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -607.725267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.725267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.725267 (E_RNA) where: Base-Base interactions energy: -368.309 where: short stacking energy: -145.615 Base-Backbone interact. energy: -0.331 local terms energy: -140.571032 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -586.108549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.108549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.108549 (E_RNA) where: Base-Base interactions energy: -335.993 where: short stacking energy: -135.294 Base-Backbone interact. energy: 0.019 local terms energy: -142.440548 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -562.197340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.197340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.597340 (E_RNA) where: Base-Base interactions energy: -328.476 where: short stacking energy: -127.328 Base-Backbone interact. energy: -0.038 local terms energy: -131.083381 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -517.111910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.111910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.911910 (E_RNA) where: Base-Base interactions energy: -295.914 where: short stacking energy: -102.178 Base-Backbone interact. energy: -0.742 local terms energy: -114.256698 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -512.238596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.238596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.638596 (E_RNA) where: Base-Base interactions energy: -288.251 where: short stacking energy: -108.682 Base-Backbone interact. energy: 0.457 local terms energy: -121.844152 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -651.977030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.977030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.777030 (E_RNA) where: Base-Base interactions energy: -378.109 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.006 local terms energy: -167.661642 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -644.513587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.513587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.513587 (E_RNA) where: Base-Base interactions energy: -375.277 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.202 local terms energy: -161.034958 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -623.845463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.845463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.845463 (E_RNA) where: Base-Base interactions energy: -366.421 where: short stacking energy: -144.677 Base-Backbone interact. energy: -0.123 local terms energy: -149.301770 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -626.175133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.175133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.175133 (E_RNA) where: Base-Base interactions energy: -353.059 where: short stacking energy: -144.222 Base-Backbone interact. energy: -0.045 local terms energy: -167.178046 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -617.006840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.006840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.606840 (E_RNA) where: Base-Base interactions energy: -370.519 where: short stacking energy: -152.633 Base-Backbone interact. energy: -0.101 local terms energy: -141.986846 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -611.469562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.469562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.269562 (E_RNA) where: Base-Base interactions energy: -358.864 where: short stacking energy: -143.495 Base-Backbone interact. energy: -0.220 local terms energy: -146.445254 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -580.244626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.244626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.844626 (E_RNA) where: Base-Base interactions energy: -326.914 where: short stacking energy: -134.526 Base-Backbone interact. energy: -0.024 local terms energy: -149.766664 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -525.949492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.949492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.749492 (E_RNA) where: Base-Base interactions energy: -296.619 where: short stacking energy: -113.264 Base-Backbone interact. energy: -0.739 local terms energy: -122.390999 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -512.567212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.567212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.767212 (E_RNA) where: Base-Base interactions energy: -284.742 where: short stacking energy: -112.617 Base-Backbone interact. energy: -0.030 local terms energy: -126.995067 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: -100.800 (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: 327 Temperature: 1.350000 Total energy: -500.789938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.789938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.389938 (E_RNA) where: Base-Base interactions energy: -280.708 where: short stacking energy: -111.587 Base-Backbone interact. energy: 6.445 local terms energy: -131.127261 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -651.102880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.102880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.102880 (E_RNA) where: Base-Base interactions energy: -384.400 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.647 local terms energy: -158.055685 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -645.905549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.905549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.705549 (E_RNA) where: Base-Base interactions energy: -371.956 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.389 local terms energy: -167.360838 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -638.555178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.555178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.355178 (E_RNA) where: Base-Base interactions energy: -369.844 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.022 local terms energy: -162.489274 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -613.506955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.506955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.106955 (E_RNA) where: Base-Base interactions energy: -362.605 where: short stacking energy: -139.259 Base-Backbone interact. energy: -0.075 local terms energy: -146.681703 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -624.442973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.442973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.442973 (E_RNA) where: Base-Base interactions energy: -368.665 where: short stacking energy: -140.415 Base-Backbone interact. energy: -0.038 local terms energy: -147.739678 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -620.910026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.910026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.510026 (E_RNA) where: Base-Base interactions energy: -364.253 where: short stacking energy: -142.638 Base-Backbone interact. energy: -0.044 local terms energy: -152.669220 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -528.614045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.614045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.214045 (E_RNA) where: Base-Base interactions energy: -314.133 where: short stacking energy: -122.510 Base-Backbone interact. energy: -1.885 local terms energy: -108.196153 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -574.343943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.343943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.143943 (E_RNA) where: Base-Base interactions energy: -317.104 where: short stacking energy: -133.227 Base-Backbone interact. energy: -0.607 local terms energy: -150.433054 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -530.552495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.552495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.552495 (E_RNA) where: Base-Base interactions energy: -298.223 where: short stacking energy: -116.097 Base-Backbone interact. energy: -1.096 local terms energy: -123.233544 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: -108.000 (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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -504.562130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.562130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.762130 (E_RNA) where: Base-Base interactions energy: -293.259 where: short stacking energy: -110.725 Base-Backbone interact. energy: 1.153 local terms energy: -111.656790 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -660.058559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.058559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.658559 (E_RNA) where: Base-Base interactions energy: -390.637 where: short stacking energy: -157.403 Base-Backbone interact. energy: -0.003 local terms energy: -165.019139 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -649.752614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.752614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.752614 (E_RNA) where: Base-Base interactions energy: -378.021 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.158 local terms energy: -163.574494 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -631.950769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.950769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.950769 (E_RNA) where: Base-Base interactions energy: -365.544 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.265 local terms energy: -158.142190 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: -108.000 (S_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: 329 Temperature: 1.050000 Total energy: -626.018911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.018911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.818911 (E_RNA) where: Base-Base interactions energy: -370.921 where: short stacking energy: -146.043 Base-Backbone interact. energy: -0.093 local terms energy: -149.676594 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -611.148473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.148473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.148473 (E_RNA) where: Base-Base interactions energy: -355.094 where: short stacking energy: -136.497 Base-Backbone interact. energy: -0.352 local terms energy: -148.707519 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -596.457962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.457962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.457962 (E_RNA) where: Base-Base interactions energy: -341.492 where: short stacking energy: -138.703 Base-Backbone interact. energy: -0.258 local terms energy: -146.708714 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -531.744142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.744142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.944142 (E_RNA) where: Base-Base interactions energy: -303.323 where: short stacking energy: -116.239 Base-Backbone interact. energy: 2.724 local terms energy: -130.345691 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -590.987649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.987649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.987649 (E_RNA) where: Base-Base interactions energy: -329.584 where: short stacking energy: -132.761 Base-Backbone interact. energy: -0.635 local terms energy: -152.768796 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -532.739165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.739165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.339165 (E_RNA) where: Base-Base interactions energy: -297.120 where: short stacking energy: -122.498 Base-Backbone interact. energy: -1.677 local terms energy: -129.541524 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -502.089513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.089513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.689513 (E_RNA) where: Base-Base interactions energy: -284.480 where: short stacking energy: -100.577 Base-Backbone interact. energy: -0.464 local terms energy: -112.746130 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -17.971 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -658.848381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.848381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.648381 (E_RNA) where: Base-Base interactions energy: -382.638 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.001 local terms energy: -170.008966 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -648.520375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.520375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.520375 (E_RNA) where: Base-Base interactions energy: -383.068 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.203 local terms energy: -157.248921 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -630.643260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.643260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.243260 (E_RNA) where: Base-Base interactions energy: -364.499 where: short stacking energy: -153.215 Base-Backbone interact. energy: -0.592 local terms energy: -161.151751 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -624.326736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.326736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.126736 (E_RNA) where: Base-Base interactions energy: -367.026 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.099 local terms energy: -151.594540 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -607.566534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.566534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.766534 (E_RNA) where: Base-Base interactions energy: -351.711 where: short stacking energy: -146.869 Base-Backbone interact. energy: -0.044 local terms energy: -155.011671 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -601.187216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.187216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.187216 (E_RNA) where: Base-Base interactions energy: -345.396 where: short stacking energy: -140.340 Base-Backbone interact. energy: -0.101 local terms energy: -147.689401 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -593.067634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.067634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.467634 (E_RNA) where: Base-Base interactions energy: -341.593 where: short stacking energy: -147.492 Base-Backbone interact. energy: -0.562 local terms energy: -148.312464 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -515.402428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.402428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.602428 (E_RNA) where: Base-Base interactions energy: -282.222 where: short stacking energy: -118.892 Base-Backbone interact. energy: 0.549 local terms energy: -132.930275 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -515.782132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.782132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.982132 (E_RNA) where: Base-Base interactions energy: -293.188 where: short stacking energy: -106.146 Base-Backbone interact. energy: -0.452 local terms energy: -121.341795 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: -100.800 (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: 330 Temperature: 1.350000 Total energy: -532.331408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.331408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.131408 (E_RNA) where: Base-Base interactions energy: -312.903 where: short stacking energy: -121.029 Base-Backbone interact. energy: 0.424 local terms energy: -113.652760 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -667.942708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.942708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.742708 (E_RNA) where: Base-Base interactions energy: -392.267 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.425 local terms energy: -169.051030 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -640.018893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.018893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.018893 (E_RNA) where: Base-Base interactions energy: -371.391 where: short stacking energy: -144.853 Base-Backbone interact. energy: -0.357 local terms energy: -160.270100 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -627.616388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.616388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.616388 (E_RNA) where: Base-Base interactions energy: -365.976 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.014 local terms energy: -156.099701 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -643.753473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.753473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.553473 (E_RNA) where: Base-Base interactions energy: -379.477 where: short stacking energy: -150.887 Base-Backbone interact. energy: -0.532 local terms energy: -157.544621 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -606.290220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.290220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.090220 (E_RNA) where: Base-Base interactions energy: -359.870 where: short stacking energy: -143.527 Base-Backbone interact. energy: -0.290 local terms energy: -139.930743 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -600.777689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.777689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.577689 (E_RNA) where: Base-Base interactions energy: -349.366 where: short stacking energy: -141.807 Base-Backbone interact. energy: -0.050 local terms energy: -145.161120 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -606.812720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.812720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.412720 (E_RNA) where: Base-Base interactions energy: -354.346 where: short stacking energy: -137.222 Base-Backbone interact. energy: -0.360 local terms energy: -149.274796 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -537.034494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.034494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.034494 (E_RNA) where: Base-Base interactions energy: -297.280 where: short stacking energy: -116.025 Base-Backbone interact. energy: 0.264 local terms energy: -132.018616 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -515.349780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.349780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.949780 (E_RNA) where: Base-Base interactions energy: -292.463 where: short stacking energy: -109.580 Base-Backbone interact. energy: -0.086 local terms energy: -118.400802 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -523.905747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.905747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.105747 (E_RNA) where: Base-Base interactions energy: -316.205 where: short stacking energy: -119.703 Base-Backbone interact. energy: -0.308 local terms energy: -106.593476 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -652.225872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.225872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.225872 (E_RNA) where: Base-Base interactions energy: -381.223 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.077 local terms energy: -162.926059 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -650.355084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.355084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.355084 (E_RNA) where: Base-Base interactions energy: -376.354 where: short stacking energy: -163.480 Base-Backbone interact. energy: -1.051 local terms energy: -164.950508 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -629.263523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.263523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.263523 (E_RNA) where: Base-Base interactions energy: -372.837 where: short stacking energy: -141.069 Base-Backbone interact. energy: -0.103 local terms energy: -148.649087 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -616.376369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.376369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.376369 (E_RNA) where: Base-Base interactions energy: -363.376 where: short stacking energy: -149.990 Base-Backbone interact. energy: -0.242 local terms energy: -144.758804 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -618.709994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.709994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.109994 (E_RNA) where: Base-Base interactions energy: -364.684 where: short stacking energy: -150.118 Base-Backbone interact. energy: 0.287 local terms energy: -151.961764 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -594.052867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.052867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.052867 (E_RNA) where: Base-Base interactions energy: -343.599 where: short stacking energy: -137.819 Base-Backbone interact. energy: -0.062 local terms energy: -142.391612 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -555.349169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.349169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.749169 (E_RNA) where: Base-Base interactions energy: -304.046 where: short stacking energy: -127.480 Base-Backbone interact. energy: -0.655 local terms energy: -148.048529 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -582.851959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.851959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.651959 (E_RNA) where: Base-Base interactions energy: -330.518 where: short stacking energy: -137.083 Base-Backbone interact. energy: 0.771 local terms energy: -146.904736 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -509.497946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.497946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.097946 (E_RNA) where: Base-Base interactions energy: -294.535 where: short stacking energy: -108.988 Base-Backbone interact. energy: 1.146 local terms energy: -111.708808 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -512.007910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.007910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.207910 (E_RNA) where: Base-Base interactions energy: -297.014 where: short stacking energy: -120.239 Base-Backbone interact. energy: 1.966 local terms energy: -116.159634 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -654.661350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.661350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.461350 (E_RNA) where: Base-Base interactions energy: -385.121 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.714 local terms energy: -162.626343 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -649.648300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.648300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.648300 (E_RNA) where: Base-Base interactions energy: -382.867 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.667 local terms energy: -158.114322 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -639.671499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.671499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.471499 (E_RNA) where: Base-Base interactions energy: -377.973 where: short stacking energy: -143.554 Base-Backbone interact. energy: -0.080 local terms energy: -155.806645 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -627.667525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.667525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.667525 (E_RNA) where: Base-Base interactions energy: -366.885 where: short stacking energy: -153.309 Base-Backbone interact. energy: -1.435 local terms energy: -151.346722 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -625.984249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.984249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.784249 (E_RNA) where: Base-Base interactions energy: -363.065 where: short stacking energy: -147.457 Base-Backbone interact. energy: -0.293 local terms energy: -158.248809 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -589.968400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.968400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.768400 (E_RNA) where: Base-Base interactions energy: -347.435 where: short stacking energy: -136.287 Base-Backbone interact. energy: -0.061 local terms energy: -136.271583 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -550.307243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.307243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.107243 (E_RNA) where: Base-Base interactions energy: -306.931 where: short stacking energy: -110.677 Base-Backbone interact. energy: -0.535 local terms energy: -136.641653 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -590.729486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.729486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.529486 (E_RNA) where: Base-Base interactions energy: -332.665 where: short stacking energy: -131.946 Base-Backbone interact. energy: -0.107 local terms energy: -151.757945 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -503.868573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.868573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.068573 (E_RNA) where: Base-Base interactions energy: -291.536 where: short stacking energy: -109.236 Base-Backbone interact. energy: -0.155 local terms energy: -111.377469 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: -100.800 (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: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -519.794884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.794884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.594884 (E_RNA) where: Base-Base interactions energy: -301.551 where: short stacking energy: -116.488 Base-Backbone interact. energy: 1.294 local terms energy: -113.337465 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -651.518593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.518593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.518593 (E_RNA) where: Base-Base interactions energy: -377.806 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.601 local terms energy: -165.111854 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -665.613111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.613111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.613111 (E_RNA) where: Base-Base interactions energy: -384.305 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.009 local terms energy: -173.299379 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -637.507251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.507251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.307251 (E_RNA) where: Base-Base interactions energy: -372.062 where: short stacking energy: -147.404 Base-Backbone interact. energy: 1.708 local terms energy: -161.242377 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -641.941451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.941451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.541451 (E_RNA) where: Base-Base interactions energy: -374.658 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.042 local terms energy: -162.841678 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -613.042423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.042423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.842423 (E_RNA) where: Base-Base interactions energy: -362.890 where: short stacking energy: -151.770 Base-Backbone interact. energy: -0.632 local terms energy: -143.750091 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -593.916694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.916694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.116694 (E_RNA) where: Base-Base interactions energy: -348.869 where: short stacking energy: -142.932 Base-Backbone interact. energy: -0.004 local terms energy: -144.243676 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -580.402675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.402675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.802675 (E_RNA) where: Base-Base interactions energy: -338.726 where: short stacking energy: -131.506 Base-Backbone interact. energy: -0.171 local terms energy: -138.906210 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -534.293191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.293191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.093191 (E_RNA) where: Base-Base interactions energy: -295.100 where: short stacking energy: -114.927 Base-Backbone interact. energy: 0.122 local terms energy: -133.115767 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -523.819888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.819888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.619888 (E_RNA) where: Base-Base interactions energy: -271.477 where: short stacking energy: -99.336 Base-Backbone interact. energy: 0.328 local terms energy: -146.471313 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -503.603623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.603623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.203623 (E_RNA) where: Base-Base interactions energy: -274.915 where: short stacking energy: -109.797 Base-Backbone interact. energy: -0.373 local terms energy: -124.226343 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -647.418004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.418004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.018004 (E_RNA) where: Base-Base interactions energy: -382.917 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.389 local terms energy: -161.625363 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -638.535175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.535175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.535175 (E_RNA) where: Base-Base interactions energy: -375.289 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.077 local terms energy: -155.169111 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -643.059102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.059102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.059102 (E_RNA) where: Base-Base interactions energy: -370.999 where: short stacking energy: -150.196 Base-Backbone interact. energy: -0.232 local terms energy: -163.827521 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: -108.000 (S_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: 335 Temperature: 1.050000 Total energy: -628.367329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.367329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.367329 (E_RNA) where: Base-Base interactions energy: -367.342 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.979 local terms energy: -152.173305 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -618.722468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.722468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.522468 (E_RNA) where: Base-Base interactions energy: -356.344 where: short stacking energy: -147.882 Base-Backbone interact. energy: -0.321 local terms energy: -155.856999 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -605.694725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.694725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.694725 (E_RNA) where: Base-Base interactions energy: -344.864 where: short stacking energy: -140.643 Base-Backbone interact. energy: -0.006 local terms energy: -152.824533 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -574.650049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.650049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.650049 (E_RNA) where: Base-Base interactions energy: -337.351 where: short stacking energy: -147.850 Base-Backbone interact. energy: 0.007 local terms energy: -129.305769 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -553.868587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.868587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.468587 (E_RNA) where: Base-Base interactions energy: -314.915 where: short stacking energy: -128.243 Base-Backbone interact. energy: -0.225 local terms energy: -134.328640 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -537.635059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.635059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.235059 (E_RNA) where: Base-Base interactions energy: -315.318 where: short stacking energy: -123.773 Base-Backbone interact. energy: -0.238 local terms energy: -117.679736 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -511.170624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.170624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.170624 (E_RNA) where: Base-Base interactions energy: -306.763 where: short stacking energy: -121.881 Base-Backbone interact. energy: -0.192 local terms energy: -105.243804 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -22.033 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -658.897009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.897009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.897009 (E_RNA) where: Base-Base interactions energy: -384.209 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.356 local terms energy: -166.331859 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -641.194730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.194730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.994730 (E_RNA) where: Base-Base interactions energy: -381.418 where: short stacking energy: -146.197 Base-Backbone interact. energy: -0.149 local terms energy: -153.427747 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -632.840954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.840954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.840954 (E_RNA) where: Base-Base interactions energy: -360.868 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.004 local terms energy: -164.653768 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -627.636841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.636841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.636841 (E_RNA) where: Base-Base interactions energy: -366.208 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.899 local terms energy: -152.530126 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -609.811785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.811785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.411785 (E_RNA) where: Base-Base interactions energy: -355.362 where: short stacking energy: -140.540 Base-Backbone interact. energy: -0.045 local terms energy: -150.005403 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -602.428071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.428071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.428071 (E_RNA) where: Base-Base interactions energy: -345.056 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.999 local terms energy: -148.372881 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -590.595202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.595202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.995202 (E_RNA) where: Base-Base interactions energy: -349.748 where: short stacking energy: -138.949 Base-Backbone interact. energy: -0.008 local terms energy: -138.239302 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -529.160500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.160500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.560500 (E_RNA) where: Base-Base interactions energy: -306.780 where: short stacking energy: -125.285 Base-Backbone interact. energy: -0.588 local terms energy: -119.193473 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -533.443207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.443207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.843207 (E_RNA) where: Base-Base interactions energy: -302.202 where: short stacking energy: -115.227 Base-Backbone interact. energy: -0.530 local terms energy: -128.110550 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -519.223495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.223495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.223495 (E_RNA) where: Base-Base interactions energy: -288.176 where: short stacking energy: -116.139 Base-Backbone interact. energy: -0.281 local terms energy: -123.523739 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -658.181621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.181621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.981621 (E_RNA) where: Base-Base interactions energy: -386.049 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.003 local terms energy: -166.101290 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -652.904153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.904153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.304153 (E_RNA) where: Base-Base interactions energy: -386.211 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.097 local terms energy: -163.995854 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -629.364166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.364166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.164166 (E_RNA) where: Base-Base interactions energy: -370.680 where: short stacking energy: -155.074 Base-Backbone interact. energy: -1.058 local terms energy: -151.425823 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: -106.200 (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: 337 Temperature: 1.050000 Total energy: -627.858215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.858215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.858215 (E_RNA) where: Base-Base interactions energy: -368.797 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.331 local terms energy: -150.730167 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -618.587781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.587781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.387781 (E_RNA) where: Base-Base interactions energy: -363.150 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.546 local terms energy: -148.691782 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -603.656846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.656846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.656846 (E_RNA) where: Base-Base interactions energy: -356.509 where: short stacking energy: -136.846 Base-Backbone interact. energy: -0.036 local terms energy: -139.111207 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -596.882817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.882817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.882817 (E_RNA) where: Base-Base interactions energy: -348.118 where: short stacking energy: -151.042 Base-Backbone interact. energy: -0.001 local terms energy: -140.763510 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -549.879481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.879481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.879481 (E_RNA) where: Base-Base interactions energy: -298.371 where: short stacking energy: -117.476 Base-Backbone interact. energy: -0.275 local terms energy: -143.233501 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -517.186500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.186500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.186500 (E_RNA) where: Base-Base interactions energy: -293.749 where: short stacking energy: -117.472 Base-Backbone interact. energy: -1.004 local terms energy: -114.434052 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -500.320023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.320023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.320023 (E_RNA) where: Base-Base interactions energy: -280.713 where: short stacking energy: -107.545 Base-Backbone interact. energy: -0.714 local terms energy: -122.591519 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.699 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -643.182819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.182819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.982819 (E_RNA) where: Base-Base interactions energy: -379.769 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.117 local terms energy: -157.097090 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -647.258962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.258962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.258962 (E_RNA) where: Base-Base interactions energy: -371.211 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.002 local terms energy: -168.046569 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -642.110872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.110872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.110872 (E_RNA) where: Base-Base interactions energy: -377.925 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.415 local terms energy: -157.767808 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -618.334328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.334328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.334328 (E_RNA) where: Base-Base interactions energy: -360.129 where: short stacking energy: -136.558 Base-Backbone interact. energy: -0.376 local terms energy: -150.483190 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -609.200896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.200896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.800896 (E_RNA) where: Base-Base interactions energy: -355.117 where: short stacking energy: -149.354 Base-Backbone interact. energy: -0.791 local terms energy: -148.893740 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -614.937693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.937693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.337693 (E_RNA) where: Base-Base interactions energy: -354.451 where: short stacking energy: -147.513 Base-Backbone interact. energy: -0.010 local terms energy: -157.876866 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -605.196089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.196089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.796089 (E_RNA) where: Base-Base interactions energy: -358.810 where: short stacking energy: -146.083 Base-Backbone interact. energy: -0.052 local terms energy: -141.934030 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -532.527850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.527850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.927850 (E_RNA) where: Base-Base interactions energy: -301.893 where: short stacking energy: -107.912 Base-Backbone interact. energy: -0.213 local terms energy: -127.821648 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -529.672695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.672695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.272695 (E_RNA) where: Base-Base interactions energy: -299.130 where: short stacking energy: -121.120 Base-Backbone interact. energy: -0.399 local terms energy: -134.743744 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -510.353521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.353521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.553521 (E_RNA) where: Base-Base interactions energy: -279.878 where: short stacking energy: -108.303 Base-Backbone interact. energy: -0.211 local terms energy: -129.464916 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -641.861440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.861440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.661440 (E_RNA) where: Base-Base interactions energy: -384.695 where: short stacking energy: -148.992 Base-Backbone interact. energy: -0.243 local terms energy: -150.722863 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -643.769336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.769336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.569336 (E_RNA) where: Base-Base interactions energy: -379.057 where: short stacking energy: -148.228 Base-Backbone interact. energy: -0.162 local terms energy: -158.351065 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -650.423674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.423674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.423674 (E_RNA) where: Base-Base interactions energy: -380.944 where: short stacking energy: -159.101 Base-Backbone interact. energy: 0.929 local terms energy: -162.408449 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -606.032867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.032867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.832867 (E_RNA) where: Base-Base interactions energy: -354.188 where: short stacking energy: -139.902 Base-Backbone interact. energy: -0.281 local terms energy: -145.538661 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -612.761637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.761637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.561637 (E_RNA) where: Base-Base interactions energy: -352.087 where: short stacking energy: -130.325 Base-Backbone interact. energy: -0.757 local terms energy: -153.717853 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -605.684515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.684515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.484515 (E_RNA) where: Base-Base interactions energy: -346.927 where: short stacking energy: -148.415 Base-Backbone interact. energy: -0.593 local terms energy: -151.964443 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -605.125252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.125252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.525252 (E_RNA) where: Base-Base interactions energy: -356.956 where: short stacking energy: -149.713 Base-Backbone interact. energy: 1.186 local terms energy: -146.755036 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -516.267186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.267186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.667186 (E_RNA) where: Base-Base interactions energy: -288.769 where: short stacking energy: -111.467 Base-Backbone interact. energy: 0.411 local terms energy: -125.309494 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -525.684510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.684510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.284510 (E_RNA) where: Base-Base interactions energy: -291.612 where: short stacking energy: -118.670 Base-Backbone interact. energy: -0.442 local terms energy: -129.230402 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -521.627566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.627566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.027566 (E_RNA) where: Base-Base interactions energy: -297.887 where: short stacking energy: -108.703 Base-Backbone interact. energy: -0.250 local terms energy: -120.889691 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -646.444384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.444384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.444384 (E_RNA) where: Base-Base interactions energy: -372.527 where: short stacking energy: -148.517 Base-Backbone interact. energy: -0.131 local terms energy: -165.785949 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: -108.000 (S_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: 340 Temperature: 0.950000 Total energy: -631.869685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.869685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.269685 (E_RNA) where: Base-Base interactions energy: -378.789 where: short stacking energy: -146.094 Base-Backbone interact. energy: 0.343 local terms energy: -150.823262 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -640.380011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.380011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.380011 (E_RNA) where: Base-Base interactions energy: -374.533 where: short stacking energy: -157.747 Base-Backbone interact. energy: 0.210 local terms energy: -158.057062 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -609.531682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.531682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.131682 (E_RNA) where: Base-Base interactions energy: -353.706 where: short stacking energy: -131.665 Base-Backbone interact. energy: -0.349 local terms energy: -151.446324 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -617.730556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.730556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.530556 (E_RNA) where: Base-Base interactions energy: -371.469 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.250 local terms energy: -140.762160 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -620.694551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.694551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.494551 (E_RNA) where: Base-Base interactions energy: -352.745 where: short stacking energy: -144.791 Base-Backbone interact. energy: 0.311 local terms energy: -162.060850 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -611.400723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.400723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.200723 (E_RNA) where: Base-Base interactions energy: -366.269 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.627 local terms energy: -138.304307 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -538.704992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.704992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.904992 (E_RNA) where: Base-Base interactions energy: -310.995 where: short stacking energy: -109.559 Base-Backbone interact. energy: 0.573 local terms energy: -128.810045 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -523.168173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.168173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.168173 (E_RNA) where: Base-Base interactions energy: -278.662 where: short stacking energy: -109.669 Base-Backbone interact. energy: -0.132 local terms energy: -136.374547 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -515.289506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.289506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.489506 (E_RNA) where: Base-Base interactions energy: -291.127 where: short stacking energy: -121.966 Base-Backbone interact. energy: 3.218 local terms energy: -126.580985 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -651.990883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.990883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.990883 (E_RNA) where: Base-Base interactions energy: -378.555 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.051 local terms energy: -165.384994 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -643.728360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.728360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.528360 (E_RNA) where: Base-Base interactions energy: -373.582 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.582 local terms energy: -163.364874 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: -106.200 (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: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -643.859928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.859928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.859928 (E_RNA) where: Base-Base interactions energy: -371.703 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.245 local terms energy: -164.415446 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -624.341968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.341968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.941968 (E_RNA) where: Base-Base interactions energy: -368.923 where: short stacking energy: -151.798 Base-Backbone interact. energy: -0.045 local terms energy: -151.397109 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -606.989035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.989035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.989035 (E_RNA) where: Base-Base interactions energy: -356.290 where: short stacking energy: -136.270 Base-Backbone interact. energy: -0.256 local terms energy: -143.027755 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -607.455034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.455034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.655034 (E_RNA) where: Base-Base interactions energy: -356.533 where: short stacking energy: -147.742 Base-Backbone interact. energy: -0.306 local terms energy: -149.815368 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -609.031102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.031102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.631103 (E_RNA) where: Base-Base interactions energy: -351.401 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.001 local terms energy: -153.228963 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -530.339777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.339777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.939777 (E_RNA) where: Base-Base interactions energy: -306.023 where: short stacking energy: -121.322 Base-Backbone interact. energy: -0.116 local terms energy: -119.800723 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -517.555086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.555086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.755086 (E_RNA) where: Base-Base interactions energy: -300.597 where: short stacking energy: -115.551 Base-Backbone interact. energy: -0.059 local terms energy: -118.032426 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -516.304000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.304000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.704000 (E_RNA) where: Base-Base interactions energy: -286.202 where: short stacking energy: -111.576 Base-Backbone interact. energy: -0.082 local terms energy: -127.420091 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -650.122417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.122417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.922417 (E_RNA) where: Base-Base interactions energy: -382.275 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.798 local terms energy: -160.969716 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -637.978078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.978078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.978078 (E_RNA) where: Base-Base interactions energy: -376.806 where: short stacking energy: -153.091 Base-Backbone interact. energy: -0.069 local terms energy: -153.102397 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -633.438459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.438459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.238459 (E_RNA) where: Base-Base interactions energy: -377.690 where: short stacking energy: -156.574 Base-Backbone interact. energy: -1.645 local terms energy: -147.903396 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: -106.200 (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: 342 Temperature: 1.050000 Total energy: -629.964247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.964247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.764247 (E_RNA) where: Base-Base interactions energy: -358.633 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.008 local terms energy: -165.123216 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -625.013166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.013166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.413166 (E_RNA) where: Base-Base interactions energy: -371.962 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.479 local terms energy: -149.971765 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -596.922013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.922013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.122013 (E_RNA) where: Base-Base interactions energy: -346.003 where: short stacking energy: -140.412 Base-Backbone interact. energy: -0.044 local terms energy: -150.074690 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -548.533180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.533180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.533180 (E_RNA) where: Base-Base interactions energy: -308.636 where: short stacking energy: -122.408 Base-Backbone interact. energy: 0.134 local terms energy: -132.030566 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -28.889 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -601.930825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.930825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.730825 (E_RNA) where: Base-Base interactions energy: -352.017 where: short stacking energy: -143.412 Base-Backbone interact. energy: -0.011 local terms energy: -143.702834 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -546.544061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.544061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.144061 (E_RNA) where: Base-Base interactions energy: -310.633 where: short stacking energy: -113.340 Base-Backbone interact. energy: 1.620 local terms energy: -133.131602 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -527.634265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.634265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.834265 (E_RNA) where: Base-Base interactions energy: -301.203 where: short stacking energy: -122.525 Base-Backbone interact. energy: 0.127 local terms energy: -126.665558 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -650.444806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.444806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.444806 (E_RNA) where: Base-Base interactions energy: -374.555 where: short stacking energy: -153.539 Base-Backbone interact. energy: -0.617 local terms energy: -167.272897 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -642.260874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.260874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.060874 (E_RNA) where: Base-Base interactions energy: -371.343 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.630 local terms energy: -164.087520 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -628.562575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.562575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.762575 (E_RNA) where: Base-Base interactions energy: -377.919 where: short stacking energy: -148.883 Base-Backbone interact. energy: -0.085 local terms energy: -149.758683 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -633.500300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.500300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.500300 (E_RNA) where: Base-Base interactions energy: -381.537 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.321 local terms energy: -143.641818 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -619.827275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.827275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.227275 (E_RNA) where: Base-Base interactions energy: -366.428 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.064 local terms energy: -150.735390 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -605.057857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.057857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.857857 (E_RNA) where: Base-Base interactions energy: -348.869 where: short stacking energy: -147.575 Base-Backbone interact. energy: -0.004 local terms energy: -149.984172 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -528.561551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.561551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.561551 (E_RNA) where: Base-Base interactions energy: -303.630 where: short stacking energy: -119.889 Base-Backbone interact. energy: -1.828 local terms energy: -124.102803 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -530.657108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.657108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.457108 (E_RNA) where: Base-Base interactions energy: -310.341 where: short stacking energy: -109.597 Base-Backbone interact. energy: -0.322 local terms energy: -122.794553 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -600.768697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.768697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.768697 (E_RNA) where: Base-Base interactions energy: -342.087 where: short stacking energy: -141.837 Base-Backbone interact. energy: -0.325 local terms energy: -150.356547 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -512.777476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.777476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.377476 (E_RNA) where: Base-Base interactions energy: -297.477 where: short stacking energy: -110.892 Base-Backbone interact. energy: -0.278 local terms energy: -111.031898 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -656.132927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.132927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.132927 (E_RNA) where: Base-Base interactions energy: -390.645 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.507 local terms energy: -156.981021 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: -108.000 (S_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: 344 Temperature: 0.950000 Total energy: -648.021821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.021821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.821821 (E_RNA) where: Base-Base interactions energy: -382.496 where: short stacking energy: -155.194 Base-Backbone interact. energy: -0.000 local terms energy: -159.907054 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -639.071994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.071994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.871994 (E_RNA) where: Base-Base interactions energy: -382.824 where: short stacking energy: -154.892 Base-Backbone interact. energy: -0.444 local terms energy: -149.604528 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -627.292529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.292529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.092529 (E_RNA) where: Base-Base interactions energy: -371.102 where: short stacking energy: -149.210 Base-Backbone interact. energy: -0.486 local terms energy: -149.505254 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -628.169402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.169402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.169402 (E_RNA) where: Base-Base interactions energy: -377.938 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.001 local terms energy: -142.230201 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -610.934715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.934715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.534715 (E_RNA) where: Base-Base interactions energy: -361.763 where: short stacking energy: -149.693 Base-Backbone interact. energy: -0.052 local terms energy: -144.719829 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -536.447491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.447491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.047491 (E_RNA) where: Base-Base interactions energy: -312.213 where: short stacking energy: -115.700 Base-Backbone interact. energy: 1.216 local terms energy: -121.049888 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -520.860713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.860713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.060713 (E_RNA) where: Base-Base interactions energy: -297.692 where: short stacking energy: -105.099 Base-Backbone interact. energy: -1.119 local terms energy: -121.249636 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -28.821 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -589.212761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.212761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.812761 (E_RNA) where: Base-Base interactions energy: -344.298 where: short stacking energy: -134.320 Base-Backbone interact. energy: -0.012 local terms energy: -140.502870 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -521.050907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.050907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.050907 (E_RNA) where: Base-Base interactions energy: -289.017 where: short stacking energy: -110.783 Base-Backbone interact. energy: -0.873 local terms energy: -123.160659 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -654.528261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.528261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.328261 (E_RNA) where: Base-Base interactions energy: -390.408 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.389 local terms energy: -157.531296 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -642.110368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.110368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.110368 (E_RNA) where: Base-Base interactions energy: -379.069 where: short stacking energy: -157.804 Base-Backbone interact. energy: 2.238 local terms energy: -157.442050 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -640.872546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.872546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.472546 (E_RNA) where: Base-Base interactions energy: -374.011 where: short stacking energy: -152.003 Base-Backbone interact. energy: -0.001 local terms energy: -162.460536 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -627.481953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.481953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.281953 (E_RNA) where: Base-Base interactions energy: -363.130 where: short stacking energy: -147.314 Base-Backbone interact. energy: -0.174 local terms energy: -157.977548 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -626.167521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.167521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.167521 (E_RNA) where: Base-Base interactions energy: -358.855 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.001 local terms energy: -160.197983 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -599.750082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.750082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.350082 (E_RNA) where: Base-Base interactions energy: -344.882 where: short stacking energy: -134.572 Base-Backbone interact. energy: -0.060 local terms energy: -150.408147 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -555.137042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.137042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.137042 (E_RNA) where: Base-Base interactions energy: -331.842 where: short stacking energy: -126.682 Base-Backbone interact. energy: -0.418 local terms energy: -114.876772 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -593.128658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.128658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.528658 (E_RNA) where: Base-Base interactions energy: -346.051 where: short stacking energy: -137.228 Base-Backbone interact. energy: -0.619 local terms energy: -143.858312 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -523.582033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.582033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.782033 (E_RNA) where: Base-Base interactions energy: -307.991 where: short stacking energy: -129.053 Base-Backbone interact. energy: -0.972 local terms energy: -113.819117 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: -100.800 (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: 345 Temperature: 1.350000 Total energy: -489.507372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.507372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.507372 (E_RNA) where: Base-Base interactions energy: -259.314 where: short stacking energy: -86.718 Base-Backbone interact. energy: -0.312 local terms energy: -131.163705 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -652.016038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.016038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.016038 (E_RNA) where: Base-Base interactions energy: -380.468 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.127 local terms energy: -163.421864 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -648.350839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.350839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.350839 (E_RNA) where: Base-Base interactions energy: -377.942 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.179 local terms energy: -162.230639 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -636.352010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.352010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.152010 (E_RNA) where: Base-Base interactions energy: -373.567 where: short stacking energy: -151.601 Base-Backbone interact. energy: 0.008 local terms energy: -156.593150 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -610.529196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.529196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.129196 (E_RNA) where: Base-Base interactions energy: -364.099 where: short stacking energy: -144.694 Base-Backbone interact. energy: -0.044 local terms energy: -141.986409 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: -104.400 (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: 346 Temperature: 1.100000 Total energy: -630.189119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.189119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.189119 (E_RNA) where: Base-Base interactions energy: -363.943 where: short stacking energy: -154.829 Base-Backbone interact. energy: 0.252 local terms energy: -158.497776 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -601.605608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.605608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.405608 (E_RNA) where: Base-Base interactions energy: -359.459 where: short stacking energy: -155.164 Base-Backbone interact. energy: -0.040 local terms energy: -135.906393 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: -106.200 (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: 346 Temperature: 1.200000 Total energy: -611.382545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.382545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.582545 (E_RNA) where: Base-Base interactions energy: -368.767 where: short stacking energy: -140.533 Base-Backbone interact. energy: -0.246 local terms energy: -141.570217 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -521.784616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.784616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.384616 (E_RNA) where: Base-Base interactions energy: -306.683 where: short stacking energy: -113.168 Base-Backbone interact. energy: 0.821 local terms energy: -111.522093 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -526.385286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.385286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.185286 (E_RNA) where: Base-Base interactions energy: -304.753 where: short stacking energy: -107.173 Base-Backbone interact. energy: -1.402 local terms energy: -114.737866 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -506.125792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.125792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.725792 (E_RNA) where: Base-Base interactions energy: -279.852 where: short stacking energy: -113.967 Base-Backbone interact. energy: -0.572 local terms energy: -121.301861 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -28.452 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -657.825602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.825602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.625602 (E_RNA) where: Base-Base interactions energy: -383.093 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.631 local terms energy: -167.999381 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: -106.200 (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: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -642.078787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.078787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.678787 (E_RNA) where: Base-Base interactions energy: -382.789 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.468 local terms energy: -154.421786 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -634.155247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.155247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.155247 (E_RNA) where: Base-Base interactions energy: -369.543 where: short stacking energy: -147.835 Base-Backbone interact. energy: -0.003 local terms energy: -156.609197 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -626.319963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.319963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.319963 (E_RNA) where: Base-Base interactions energy: -373.230 where: short stacking energy: -146.990 Base-Backbone interact. energy: -0.063 local terms energy: -145.026183 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -604.807605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.807605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.807605 (E_RNA) where: Base-Base interactions energy: -350.474 where: short stacking energy: -145.042 Base-Backbone interact. energy: -0.651 local terms energy: -145.683022 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -598.201744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.201744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.001744 (E_RNA) where: Base-Base interactions energy: -351.121 where: short stacking energy: -142.495 Base-Backbone interact. energy: -0.047 local terms energy: -140.833188 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -580.332368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.332368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.932368 (E_RNA) where: Base-Base interactions energy: -335.383 where: short stacking energy: -136.159 Base-Backbone interact. energy: -0.612 local terms energy: -139.937208 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -513.750077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.750077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.750077 (E_RNA) where: Base-Base interactions energy: -275.755 where: short stacking energy: -110.077 Base-Backbone interact. energy: 0.907 local terms energy: -139.902025 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -522.828825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.828825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.628825 (E_RNA) where: Base-Base interactions energy: -307.134 where: short stacking energy: -120.176 Base-Backbone interact. energy: 0.003 local terms energy: -118.497239 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -484.576519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.576519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.776519 (E_RNA) where: Base-Base interactions energy: -269.240 where: short stacking energy: -104.174 Base-Backbone interact. energy: -0.381 local terms energy: -114.155542 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: -100.800 (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: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -655.939393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.939393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.939393 (E_RNA) where: Base-Base interactions energy: -386.982 where: short stacking energy: -156.553 Base-Backbone interact. energy: -0.598 local terms energy: -160.359249 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: -108.000 (S_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: 348 Temperature: 0.950000 Total energy: -636.893438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.893438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.693438 (E_RNA) where: Base-Base interactions energy: -373.129 where: short stacking energy: -148.359 Base-Backbone interact. energy: -0.007 local terms energy: -158.615081 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -626.995979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.995979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.995979 (E_RNA) where: Base-Base interactions energy: -368.263 where: short stacking energy: -143.080 Base-Backbone interact. energy: -0.580 local terms energy: -150.153436 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: -108.000 (S_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: 348 Temperature: 1.050000 Total energy: -631.441974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.441974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.441974 (E_RNA) where: Base-Base interactions energy: -369.676 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.000 local terms energy: -154.150410 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -628.793874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.793874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.193874 (E_RNA) where: Base-Base interactions energy: -370.311 where: short stacking energy: -150.207 Base-Backbone interact. energy: -0.157 local terms energy: -155.725810 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: -102.600 (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: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -598.672321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.672321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.472321 (E_RNA) where: Base-Base interactions energy: -352.605 where: short stacking energy: -143.218 Base-Backbone interact. energy: -0.005 local terms energy: -140.017472 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -570.987434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.987434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.787434 (E_RNA) where: Base-Base interactions energy: -326.170 where: short stacking energy: -128.249 Base-Backbone interact. energy: -1.266 local terms energy: -137.351218 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -538.789243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.789243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.589243 (E_RNA) where: Base-Base interactions energy: -296.916 where: short stacking energy: -110.174 Base-Backbone interact. energy: -1.161 local terms energy: -134.512399 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -520.811417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.811417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.411417 (E_RNA) where: Base-Base interactions energy: -310.443 where: short stacking energy: -118.404 Base-Backbone interact. energy: -0.652 local terms energy: -105.315847 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -514.795512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.795512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.795512 (E_RNA) where: Base-Base interactions energy: -302.775 where: short stacking energy: -116.082 Base-Backbone interact. energy: 0.715 local terms energy: -104.735295 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -657.621982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.621982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.621982 (E_RNA) where: Base-Base interactions energy: -385.196 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.161 local terms energy: -173.264275 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -648.453108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.453108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.253108 (E_RNA) where: Base-Base interactions energy: -387.291 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.797 local terms energy: -154.165888 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -622.987383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.987383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.787383 (E_RNA) where: Base-Base interactions energy: -357.055 where: short stacking energy: -135.021 Base-Backbone interact. energy: -0.001 local terms energy: -159.732029 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -633.926793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.926793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.326793 (E_RNA) where: Base-Base interactions energy: -363.905 where: short stacking energy: -152.803 Base-Backbone interact. energy: -0.605 local terms energy: -166.816258 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: -102.600 (S_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: 349 Temperature: 1.100000 Total energy: -609.955228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.955228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.755228 (E_RNA) where: Base-Base interactions energy: -354.356 where: short stacking energy: -143.783 Base-Backbone interact. energy: -0.117 local terms energy: -149.282421 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -603.901070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.901070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.901070 (E_RNA) where: Base-Base interactions energy: -354.064 where: short stacking energy: -135.901 Base-Backbone interact. energy: -0.513 local terms energy: -141.955123 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -602.827462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.827462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.427462 (E_RNA) where: Base-Base interactions energy: -356.090 where: short stacking energy: -137.047 Base-Backbone interact. energy: -0.002 local terms energy: -142.335873 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -550.494643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.494643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.294643 (E_RNA) where: Base-Base interactions energy: -299.570 where: short stacking energy: -114.230 Base-Backbone interact. energy: -0.227 local terms energy: -144.497480 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -520.470565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.470565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.470565 (E_RNA) where: Base-Base interactions energy: -303.286 where: short stacking energy: -126.454 Base-Backbone interact. energy: -0.125 local terms energy: -118.092486 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -522.508268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.508268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.108268 (E_RNA) where: Base-Base interactions energy: -302.598 where: short stacking energy: -110.203 Base-Backbone interact. energy: 1.959 local terms energy: -117.468475 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -651.419768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.419768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.019768 (E_RNA) where: Base-Base interactions energy: -387.425 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.748 local terms energy: -158.847502 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -625.877501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.877501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.477501 (E_RNA) where: Base-Base interactions energy: -365.773 where: short stacking energy: -147.451 Base-Backbone interact. energy: -0.743 local terms energy: -154.961737 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -627.027881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.027881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.827881 (E_RNA) where: Base-Base interactions energy: -363.335 where: short stacking energy: -152.358 Base-Backbone interact. energy: -1.486 local terms energy: -156.427434 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -629.182212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.182212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.582212 (E_RNA) where: Base-Base interactions energy: -374.492 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.451 local terms energy: -151.639226 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -630.480466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.480466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.280466 (E_RNA) where: Base-Base interactions energy: -360.526 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.236 local terms energy: -163.803857 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -592.631095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.631095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.831095 (E_RNA) where: Base-Base interactions energy: -350.957 where: short stacking energy: -142.946 Base-Backbone interact. energy: 1.033 local terms energy: -141.906672 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -582.253379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.253379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.253379 (E_RNA) where: Base-Base interactions energy: -339.632 where: short stacking energy: -138.350 Base-Backbone interact. energy: 0.862 local terms energy: -135.483814 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -535.861624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.861624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.661624 (E_RNA) where: Base-Base interactions energy: -312.078 where: short stacking energy: -111.839 Base-Backbone interact. energy: -0.813 local terms energy: -116.769866 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -531.862462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.862462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.462462 (E_RNA) where: Base-Base interactions energy: -296.888 where: short stacking energy: -111.099 Base-Backbone interact. energy: -0.973 local terms energy: -129.601165 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -535.493952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.493952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.693952 (E_RNA) where: Base-Base interactions energy: -296.637 where: short stacking energy: -122.443 Base-Backbone interact. energy: -1.036 local terms energy: -138.697778 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -641.295001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.295001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.295001 (E_RNA) where: Base-Base interactions energy: -374.191 where: short stacking energy: -150.434 Base-Backbone interact. energy: -0.254 local terms energy: -158.850227 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -636.838811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.838811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.438811 (E_RNA) where: Base-Base interactions energy: -373.313 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.346 local terms energy: -158.779763 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -627.067242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.067242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.067242 (E_RNA) where: Base-Base interactions energy: -375.123 where: short stacking energy: -155.170 Base-Backbone interact. energy: -0.001 local terms energy: -143.943529 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: -108.000 (S_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: 351 Temperature: 1.050000 Total energy: -629.016574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.016574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.016574 (E_RNA) where: Base-Base interactions energy: -367.486 where: short stacking energy: -150.346 Base-Backbone interact. energy: 0.688 local terms energy: -154.218705 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -621.948284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.948284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.948284 (E_RNA) where: Base-Base interactions energy: -358.066 where: short stacking energy: -144.806 Base-Backbone interact. energy: -0.559 local terms energy: -155.323244 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -604.105753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.105753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.905753 (E_RNA) where: Base-Base interactions energy: -358.697 where: short stacking energy: -141.285 Base-Backbone interact. energy: -0.342 local terms energy: -138.866767 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -585.215210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.215210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.015210 (E_RNA) where: Base-Base interactions energy: -335.548 where: short stacking energy: -133.307 Base-Backbone interact. energy: -0.058 local terms energy: -143.408553 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -524.014658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.014658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.614658 (E_RNA) where: Base-Base interactions energy: -310.014 where: short stacking energy: -117.227 Base-Backbone interact. energy: -1.330 local terms energy: -108.270800 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -516.575276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.575276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.975276 (E_RNA) where: Base-Base interactions energy: -297.805 where: short stacking energy: -120.577 Base-Backbone interact. energy: -0.376 local terms energy: -115.793364 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -511.805617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.805617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.805617 (E_RNA) where: Base-Base interactions energy: -304.128 where: short stacking energy: -117.121 Base-Backbone interact. energy: 0.247 local terms energy: -112.334185 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -655.338396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.338396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.138396 (E_RNA) where: Base-Base interactions energy: -387.041 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.294 local terms energy: -161.802952 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -637.896584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.896584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.696584 (E_RNA) where: Base-Base interactions energy: -371.226 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.307 local terms energy: -160.163630 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -643.084034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.084034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.084034 (E_RNA) where: Base-Base interactions energy: -374.349 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.126 local terms energy: -160.609815 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: -108.000 (S_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: 352 Temperature: 1.050000 Total energy: -622.739383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.739383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.739383 (E_RNA) where: Base-Base interactions energy: -370.006 where: short stacking energy: -150.411 Base-Backbone interact. energy: -0.630 local terms energy: -144.103485 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -630.991711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.991711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.791711 (E_RNA) where: Base-Base interactions energy: -377.442 where: short stacking energy: -151.080 Base-Backbone interact. energy: -0.304 local terms energy: -147.224982 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -612.466517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.466517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.266517 (E_RNA) where: Base-Base interactions energy: -357.641 where: short stacking energy: -140.952 Base-Backbone interact. energy: -0.676 local terms energy: -147.949130 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -593.058211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.058211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.058211 (E_RNA) where: Base-Base interactions energy: -326.555 where: short stacking energy: -131.283 Base-Backbone interact. energy: -0.010 local terms energy: -158.493046 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -516.530038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.530038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.930038 (E_RNA) where: Base-Base interactions energy: -300.688 where: short stacking energy: -107.841 Base-Backbone interact. energy: 0.616 local terms energy: -113.859022 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -516.113711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.113711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.913711 (E_RNA) where: Base-Base interactions energy: -288.743 where: short stacking energy: -111.005 Base-Backbone interact. energy: 0.028 local terms energy: -130.459612 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -502.787987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.787987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.787987 (E_RNA) where: Base-Base interactions energy: -276.226 where: short stacking energy: -105.612 Base-Backbone interact. energy: -1.125 local terms energy: -126.437459 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -652.659692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.659692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.659692 (E_RNA) where: Base-Base interactions energy: -380.154 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.638 local terms energy: -163.867682 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: -108.000 (S_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: 353 Temperature: 0.950000 Total energy: -642.275111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.275111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.275111 (E_RNA) where: Base-Base interactions energy: -375.592 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.019 local terms energy: -158.664004 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -639.543127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.543127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.543127 (E_RNA) where: Base-Base interactions energy: -362.330 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.239 local terms energy: -168.974887 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -626.502633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.502633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.502633 (E_RNA) where: Base-Base interactions energy: -362.856 where: short stacking energy: -148.637 Base-Backbone interact. energy: -0.041 local terms energy: -155.606229 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -610.954682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.954682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.354682 (E_RNA) where: Base-Base interactions energy: -357.967 where: short stacking energy: -146.329 Base-Backbone interact. energy: -0.338 local terms energy: -152.550006 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -626.018685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.018685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.818685 (E_RNA) where: Base-Base interactions energy: -362.759 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.045 local terms energy: -157.014603 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -596.498408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.498408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.298408 (E_RNA) where: Base-Base interactions energy: -348.604 where: short stacking energy: -147.507 Base-Backbone interact. energy: 1.002 local terms energy: -142.695519 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -522.756769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.756769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.756769 (E_RNA) where: Base-Base interactions energy: -293.080 where: short stacking energy: -117.469 Base-Backbone interact. energy: -1.011 local terms energy: -129.858295 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -532.163709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.163709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.163709 (E_RNA) where: Base-Base interactions energy: -303.901 where: short stacking energy: -120.355 Base-Backbone interact. energy: 0.728 local terms energy: -120.991490 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -514.476509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.476509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.476509 (E_RNA) where: Base-Base interactions energy: -293.260 where: short stacking energy: -110.710 Base-Backbone interact. energy: -0.380 local terms energy: -112.835979 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -650.146570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.146570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.746570 (E_RNA) where: Base-Base interactions energy: -375.291 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.156 local terms energy: -170.298941 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -638.923632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.923632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.923632 (E_RNA) where: Base-Base interactions energy: -366.059 where: short stacking energy: -152.653 Base-Backbone interact. energy: -0.041 local terms energy: -164.823103 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -623.159974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.159974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.159974 (E_RNA) where: Base-Base interactions energy: -352.308 where: short stacking energy: -144.333 Base-Backbone interact. energy: -0.003 local terms energy: -162.848722 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: -108.000 (S_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: 354 Temperature: 1.050000 Total energy: -627.207535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.207535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.007535 (E_RNA) where: Base-Base interactions energy: -358.747 where: short stacking energy: -146.224 Base-Backbone interact. energy: -0.001 local terms energy: -162.259463 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -611.705459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.705459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.705459 (E_RNA) where: Base-Base interactions energy: -354.296 where: short stacking energy: -140.870 Base-Backbone interact. energy: 0.101 local terms energy: -149.509586 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -597.285737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.285737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.285737 (E_RNA) where: Base-Base interactions energy: -345.218 where: short stacking energy: -146.236 Base-Backbone interact. energy: -0.239 local terms energy: -143.828722 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -590.086731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.086731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.686731 (E_RNA) where: Base-Base interactions energy: -345.164 where: short stacking energy: -137.396 Base-Backbone interact. energy: 0.947 local terms energy: -141.469501 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -525.402751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.402751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.202751 (E_RNA) where: Base-Base interactions energy: -304.355 where: short stacking energy: -116.265 Base-Backbone interact. energy: -1.142 local terms energy: -114.426503 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -530.266471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.266471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.666471 (E_RNA) where: Base-Base interactions energy: -307.525 where: short stacking energy: -115.040 Base-Backbone interact. energy: -0.483 local terms energy: -119.658344 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -509.024897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.024897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.024897 (E_RNA) where: Base-Base interactions energy: -292.002 where: short stacking energy: -125.100 Base-Backbone interact. energy: -1.019 local terms energy: -117.004764 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -648.926865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.926865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.926865 (E_RNA) where: Base-Base interactions energy: -381.049 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.043 local terms energy: -159.835065 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -641.348592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.348592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.348592 (E_RNA) where: Base-Base interactions energy: -373.312 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.429 local terms energy: -159.608406 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -634.598175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.598175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.598175 (E_RNA) where: Base-Base interactions energy: -371.709 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.040 local terms energy: -163.849254 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: -99.000 (S_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: 355 Temperature: 1.050000 Total energy: -629.281672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.281672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.881672 (E_RNA) where: Base-Base interactions energy: -376.715 where: short stacking energy: -148.032 Base-Backbone interact. energy: -1.375 local terms energy: -146.791953 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -598.265648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.265648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.265648 (E_RNA) where: Base-Base interactions energy: -338.242 where: short stacking energy: -138.431 Base-Backbone interact. energy: -0.458 local terms energy: -151.566080 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -601.211925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.211925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.811925 (E_RNA) where: Base-Base interactions energy: -348.163 where: short stacking energy: -133.723 Base-Backbone interact. energy: -0.246 local terms energy: -148.403628 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -581.547911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.547911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.547911 (E_RNA) where: Base-Base interactions energy: -336.588 where: short stacking energy: -137.787 Base-Backbone interact. energy: -0.005 local terms energy: -137.876139 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -539.097030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.097030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.297030 (E_RNA) where: Base-Base interactions energy: -314.075 where: short stacking energy: -116.357 Base-Backbone interact. energy: -1.476 local terms energy: -122.746352 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -525.966666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.966666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.566666 (E_RNA) where: Base-Base interactions energy: -300.313 where: short stacking energy: -116.034 Base-Backbone interact. energy: -0.230 local terms energy: -121.311643 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -528.889885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.889885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.289885 (E_RNA) where: Base-Base interactions energy: -296.172 where: short stacking energy: -116.816 Base-Backbone interact. energy: 0.187 local terms energy: -130.305422 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -642.997618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.997618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.997619 (E_RNA) where: Base-Base interactions energy: -369.088 where: short stacking energy: -155.716 Base-Backbone interact. energy: -0.302 local terms energy: -165.607619 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -640.614233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.614233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.414233 (E_RNA) where: Base-Base interactions energy: -383.070 where: short stacking energy: -162.037 Base-Backbone interact. energy: 0.765 local terms energy: -152.109020 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -624.499721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.499721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.499721 (E_RNA) where: Base-Base interactions energy: -364.990 where: short stacking energy: -140.462 Base-Backbone interact. energy: -0.041 local terms energy: -151.468462 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: -108.000 (S_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: 356 Temperature: 1.050000 Total energy: -623.085711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.085711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.885711 (E_RNA) where: Base-Base interactions energy: -361.641 where: short stacking energy: -143.705 Base-Backbone interact. energy: -0.013 local terms energy: -155.232311 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -624.393957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.393957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.993957 (E_RNA) where: Base-Base interactions energy: -361.518 where: short stacking energy: -142.445 Base-Backbone interact. energy: -0.621 local terms energy: -157.854313 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -592.223700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.223700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.023700 (E_RNA) where: Base-Base interactions energy: -337.814 where: short stacking energy: -144.820 Base-Backbone interact. energy: -0.051 local terms energy: -148.159572 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -592.171693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.171693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.971693 (E_RNA) where: Base-Base interactions energy: -345.592 where: short stacking energy: -139.143 Base-Backbone interact. energy: -0.582 local terms energy: -139.797947 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -522.502559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.502559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.102559 (E_RNA) where: Base-Base interactions energy: -293.024 where: short stacking energy: -109.998 Base-Backbone interact. energy: -0.351 local terms energy: -124.727719 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -529.680399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.680399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.080399 (E_RNA) where: Base-Base interactions energy: -296.254 where: short stacking energy: -110.964 Base-Backbone interact. energy: -0.750 local terms energy: -130.076629 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -506.402698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.402698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.002698 (E_RNA) where: Base-Base interactions energy: -298.956 where: short stacking energy: -107.932 Base-Backbone interact. energy: 0.446 local terms energy: -103.492294 where: bonds (distance) C4'-P energy: -8.621 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -656.494923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.494923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.494923 (E_RNA) where: Base-Base interactions energy: -381.403 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.000 local terms energy: -167.091520 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -656.302729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.302729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.102729 (E_RNA) where: Base-Base interactions energy: -385.211 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.235 local terms energy: -164.656514 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -628.113872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.113872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.113872 (E_RNA) where: Base-Base interactions energy: -351.703 where: short stacking energy: -148.174 Base-Backbone interact. energy: -0.001 local terms energy: -168.409344 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -629.324447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.324447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.324447 (E_RNA) where: Base-Base interactions energy: -369.942 where: short stacking energy: -140.363 Base-Backbone interact. energy: -0.235 local terms energy: -151.147743 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -630.341177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.341177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.141177 (E_RNA) where: Base-Base interactions energy: -365.892 where: short stacking energy: -143.471 Base-Backbone interact. energy: -0.615 local terms energy: -157.634264 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -593.676009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.676009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.276009 (E_RNA) where: Base-Base interactions energy: -351.141 where: short stacking energy: -145.732 Base-Backbone interact. energy: 1.613 local terms energy: -139.748815 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -598.384924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.384924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.384924 (E_RNA) where: Base-Base interactions energy: -351.210 where: short stacking energy: -141.739 Base-Backbone interact. energy: 0.346 local terms energy: -139.520404 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -533.978705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.978705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.778705 (E_RNA) where: Base-Base interactions energy: -293.500 where: short stacking energy: -104.423 Base-Backbone interact. energy: 0.106 local terms energy: -134.385116 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -535.215907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.215907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.415907 (E_RNA) where: Base-Base interactions energy: -316.942 where: short stacking energy: -125.804 Base-Backbone interact. energy: 0.207 local terms energy: -117.681083 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: -100.800 (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: 357 Temperature: 1.350000 Total energy: -517.221009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.221009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.221009 (E_RNA) where: Base-Base interactions energy: -295.474 where: short stacking energy: -120.494 Base-Backbone interact. energy: -0.160 local terms energy: -122.587165 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -646.009048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.009048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.809048 (E_RNA) where: Base-Base interactions energy: -381.820 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.168 local terms energy: -158.673517 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -644.084927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.084927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.684927 (E_RNA) where: Base-Base interactions energy: -366.462 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.163 local terms energy: -173.060179 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -638.370515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.370515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.370515 (E_RNA) where: Base-Base interactions energy: -379.884 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.067 local terms energy: -150.418955 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: -108.000 (S_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: 358 Temperature: 1.050000 Total energy: -612.484924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.484924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.684924 (E_RNA) where: Base-Base interactions energy: -366.745 where: short stacking energy: -144.652 Base-Backbone interact. energy: -0.034 local terms energy: -144.905954 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -619.595804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.595804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.795804 (E_RNA) where: Base-Base interactions energy: -364.261 where: short stacking energy: -151.146 Base-Backbone interact. energy: -0.002 local terms energy: -154.931068 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -598.954678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.954678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.554678 (E_RNA) where: Base-Base interactions energy: -347.643 where: short stacking energy: -138.766 Base-Backbone interact. energy: -0.149 local terms energy: -146.762949 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -588.761786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.761786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.561786 (E_RNA) where: Base-Base interactions energy: -353.476 where: short stacking energy: -136.961 Base-Backbone interact. energy: -0.005 local terms energy: -129.224185 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -529.990108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.990108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.590108 (E_RNA) where: Base-Base interactions energy: -305.809 where: short stacking energy: -106.787 Base-Backbone interact. energy: 1.979 local terms energy: -121.760279 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -527.585719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.585719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.985719 (E_RNA) where: Base-Base interactions energy: -290.919 where: short stacking energy: -111.980 Base-Backbone interact. energy: -0.843 local terms energy: -133.223226 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -524.465057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.465057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.865057 (E_RNA) where: Base-Base interactions energy: -304.166 where: short stacking energy: -115.010 Base-Backbone interact. energy: -0.628 local terms energy: -117.070778 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -648.946245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.946245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.546245 (E_RNA) where: Base-Base interactions energy: -372.861 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.004 local terms energy: -171.681635 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -645.219958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.219958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.219958 (E_RNA) where: Base-Base interactions energy: -383.121 where: short stacking energy: -146.233 Base-Backbone interact. energy: -0.089 local terms energy: -154.010175 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -643.000847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.000847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.000847 (E_RNA) where: Base-Base interactions energy: -372.541 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.044 local terms energy: -162.416127 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: -108.000 (S_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: 359 Temperature: 1.050000 Total energy: -608.986048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.986048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.186048 (E_RNA) where: Base-Base interactions energy: -357.471 where: short stacking energy: -141.505 Base-Backbone interact. energy: 0.841 local terms energy: -151.556275 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -601.562337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.562337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.562337 (E_RNA) where: Base-Base interactions energy: -341.891 where: short stacking energy: -140.474 Base-Backbone interact. energy: -0.365 local terms energy: -151.306284 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -613.930365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.930365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.730365 (E_RNA) where: Base-Base interactions energy: -357.453 where: short stacking energy: -142.211 Base-Backbone interact. energy: -0.576 local terms energy: -149.701956 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -596.634357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.634357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.834357 (E_RNA) where: Base-Base interactions energy: -351.082 where: short stacking energy: -154.820 Base-Backbone interact. energy: -0.223 local terms energy: -144.529447 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -539.150778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.150778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.750778 (E_RNA) where: Base-Base interactions energy: -315.715 where: short stacking energy: -115.083 Base-Backbone interact. energy: 2.242 local terms energy: -121.277366 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -514.614723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.614723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.614723 (E_RNA) where: Base-Base interactions energy: -292.718 where: short stacking energy: -116.073 Base-Backbone interact. energy: 3.657 local terms energy: -126.553500 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -30.793 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -510.837087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.837087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.037087 (E_RNA) where: Base-Base interactions energy: -291.241 where: short stacking energy: -120.163 Base-Backbone interact. energy: -0.881 local terms energy: -117.915158 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -650.691629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.691629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.491629 (E_RNA) where: Base-Base interactions energy: -381.596 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.676 local terms energy: -162.220083 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -643.855282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.855282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.655282 (E_RNA) where: Base-Base interactions energy: -378.096 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.005 local terms energy: -159.554696 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -637.965032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.965032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.965032 (E_RNA) where: Base-Base interactions energy: -373.267 where: short stacking energy: -150.820 Base-Backbone interact. energy: -0.044 local terms energy: -156.654788 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: -108.000 (S_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: 360 Temperature: 1.050000 Total energy: -612.002681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.002681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.602681 (E_RNA) where: Base-Base interactions energy: -355.145 where: short stacking energy: -134.302 Base-Backbone interact. energy: -0.015 local terms energy: -152.442260 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -615.808575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.808575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.808575 (E_RNA) where: Base-Base interactions energy: -368.366 where: short stacking energy: -145.201 Base-Backbone interact. energy: -0.045 local terms energy: -139.397795 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -607.339980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.339980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.339980 (E_RNA) where: Base-Base interactions energy: -347.584 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.098 local terms energy: -152.681924 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -597.599965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.599965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.599965 (E_RNA) where: Base-Base interactions energy: -346.620 where: short stacking energy: -138.443 Base-Backbone interact. energy: -0.013 local terms energy: -142.966986 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -532.735007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.735007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.735007 (E_RNA) where: Base-Base interactions energy: -296.962 where: short stacking energy: -103.947 Base-Backbone interact. energy: 0.298 local terms energy: -128.070691 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -524.318785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.318785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.918785 (E_RNA) where: Base-Base interactions energy: -293.719 where: short stacking energy: -110.778 Base-Backbone interact. energy: -1.891 local terms energy: -124.308985 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -499.071016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.071016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.471016 (E_RNA) where: Base-Base interactions energy: -287.232 where: short stacking energy: -106.542 Base-Backbone interact. energy: 0.483 local terms energy: -109.722833 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -656.462446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.462446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.262446 (E_RNA) where: Base-Base interactions energy: -384.366 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.003 local terms energy: -166.140552 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -632.530722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.530722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.130722 (E_RNA) where: Base-Base interactions energy: -375.803 where: short stacking energy: -150.296 Base-Backbone interact. energy: -0.253 local terms energy: -152.113016 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -641.298748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.298748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.298748 (E_RNA) where: Base-Base interactions energy: -368.094 where: short stacking energy: -153.778 Base-Backbone interact. energy: -0.128 local terms energy: -165.076709 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: -108.000 (S_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: 361 Temperature: 1.050000 Total energy: -630.077253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.077253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.877253 (E_RNA) where: Base-Base interactions energy: -366.356 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.015 local terms energy: -157.505415 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -621.572706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.572706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.772706 (E_RNA) where: Base-Base interactions energy: -370.541 where: short stacking energy: -150.781 Base-Backbone interact. energy: -0.223 local terms energy: -150.008866 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -614.463613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.463613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.263613 (E_RNA) where: Base-Base interactions energy: -367.283 where: short stacking energy: -145.791 Base-Backbone interact. energy: 3.363 local terms energy: -144.343363 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -597.359872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.359872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.159872 (E_RNA) where: Base-Base interactions energy: -345.271 where: short stacking energy: -145.316 Base-Backbone interact. energy: -0.589 local terms energy: -145.367634 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: -106.200 (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: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -546.563392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.563392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.563392 (E_RNA) where: Base-Base interactions energy: -315.692 where: short stacking energy: -122.213 Base-Backbone interact. energy: -0.226 local terms energy: -122.646177 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -531.981386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.981386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.981386 (E_RNA) where: Base-Base interactions energy: -314.442 where: short stacking energy: -117.771 Base-Backbone interact. energy: -0.859 local terms energy: -108.680154 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -495.793560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.793560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.793560 (E_RNA) where: Base-Base interactions energy: -281.095 where: short stacking energy: -110.458 Base-Backbone interact. energy: -0.173 local terms energy: -115.525482 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -660.830449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.830449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.430449 (E_RNA) where: Base-Base interactions energy: -388.758 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.006 local terms energy: -167.665689 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -627.738734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.738734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.538734 (E_RNA) where: Base-Base interactions energy: -371.446 where: short stacking energy: -141.992 Base-Backbone interact. energy: 0.474 local terms energy: -150.761334 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -627.529752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.529752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.129752 (E_RNA) where: Base-Base interactions energy: -372.939 where: short stacking energy: -142.375 Base-Backbone interact. energy: -0.204 local terms energy: -149.985859 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -636.392245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.392245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.392245 (E_RNA) where: Base-Base interactions energy: -364.596 where: short stacking energy: -149.635 Base-Backbone interact. energy: -0.886 local terms energy: -163.235963 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -623.901575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.901575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.901575 (E_RNA) where: Base-Base interactions energy: -361.680 where: short stacking energy: -148.910 Base-Backbone interact. energy: -0.001 local terms energy: -154.220948 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -609.935108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.935108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.535108 (E_RNA) where: Base-Base interactions energy: -356.163 where: short stacking energy: -150.991 Base-Backbone interact. energy: 1.624 local terms energy: -150.996107 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -594.295749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.295749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.895749 (E_RNA) where: Base-Base interactions energy: -346.595 where: short stacking energy: -139.802 Base-Backbone interact. energy: -0.847 local terms energy: -142.452913 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -548.883853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.883853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.483853 (E_RNA) where: Base-Base interactions energy: -324.128 where: short stacking energy: -127.105 Base-Backbone interact. energy: 0.323 local terms energy: -121.068528 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -545.299978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.299978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.499978 (E_RNA) where: Base-Base interactions energy: -310.760 where: short stacking energy: -137.255 Base-Backbone interact. energy: -0.456 local terms energy: -133.283672 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -513.274887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.274887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.074887 (E_RNA) where: Base-Base interactions energy: -288.230 where: short stacking energy: -108.058 Base-Backbone interact. energy: -1.127 local terms energy: -117.718502 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -655.094177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.094177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.494177 (E_RNA) where: Base-Base interactions energy: -382.815 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.000 local terms energy: -169.679090 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -632.285763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.285763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.685763 (E_RNA) where: Base-Base interactions energy: -374.687 where: short stacking energy: -148.436 Base-Backbone interact. energy: -0.168 local terms energy: -156.076899 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -639.559451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.559451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.559451 (E_RNA) where: Base-Base interactions energy: -368.691 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.033 local terms energy: -165.153196 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -619.800899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.800899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.800899 (E_RNA) where: Base-Base interactions energy: -368.649 where: short stacking energy: -146.508 Base-Backbone interact. energy: -0.011 local terms energy: -143.141463 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -620.741552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.741552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.741552 (E_RNA) where: Base-Base interactions energy: -369.543 where: short stacking energy: -140.091 Base-Backbone interact. energy: -0.172 local terms energy: -143.026378 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -603.775729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.775729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.375729 (E_RNA) where: Base-Base interactions energy: -347.539 where: short stacking energy: -133.245 Base-Backbone interact. energy: 0.052 local terms energy: -151.888608 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -591.803567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.803567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.803567 (E_RNA) where: Base-Base interactions energy: -337.429 where: short stacking energy: -130.109 Base-Backbone interact. energy: 0.038 local terms energy: -146.412183 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -539.213483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.213483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.613483 (E_RNA) where: Base-Base interactions energy: -316.608 where: short stacking energy: -119.111 Base-Backbone interact. energy: 0.285 local terms energy: -121.198676 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -510.599969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.599969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.399969 (E_RNA) where: Base-Base interactions energy: -304.757 where: short stacking energy: -117.865 Base-Backbone interact. energy: -0.391 local terms energy: -108.251955 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -524.138956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.138956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.938956 (E_RNA) where: Base-Base interactions energy: -298.838 where: short stacking energy: -111.519 Base-Backbone interact. energy: 1.636 local terms energy: -120.737213 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -27.695 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -658.156555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.156555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.956555 (E_RNA) where: Base-Base interactions energy: -381.113 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.290 local terms energy: -170.553998 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -647.925296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.925296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.925296 (E_RNA) where: Base-Base interactions energy: -383.456 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.058 local terms energy: -157.085456 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -635.051857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.051857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.051857 (E_RNA) where: Base-Base interactions energy: -367.395 where: short stacking energy: -154.307 Base-Backbone interact. energy: -0.243 local terms energy: -159.443841 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: -108.000 (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: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -626.881202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.881202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.881202 (E_RNA) where: Base-Base interactions energy: -371.755 where: short stacking energy: -143.891 Base-Backbone interact. energy: -0.069 local terms energy: -147.057107 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -619.938984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.938984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.738984 (E_RNA) where: Base-Base interactions energy: -359.283 where: short stacking energy: -148.028 Base-Backbone interact. energy: -0.083 local terms energy: -154.373395 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -620.510581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.510581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.510581 (E_RNA) where: Base-Base interactions energy: -358.773 where: short stacking energy: -139.459 Base-Backbone interact. energy: -0.247 local terms energy: -153.790609 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -587.961746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.961746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.361746 (E_RNA) where: Base-Base interactions energy: -326.660 where: short stacking energy: -130.798 Base-Backbone interact. energy: -0.076 local terms energy: -158.625874 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -519.005504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.005504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.005504 (E_RNA) where: Base-Base interactions energy: -290.882 where: short stacking energy: -110.980 Base-Backbone interact. energy: -0.196 local terms energy: -128.927497 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -537.996953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.996953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.796953 (E_RNA) where: Base-Base interactions energy: -308.614 where: short stacking energy: -125.483 Base-Backbone interact. energy: -0.384 local terms energy: -131.798496 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -512.093578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.093578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.493578 (E_RNA) where: Base-Base interactions energy: -290.497 where: short stacking energy: -104.613 Base-Backbone interact. energy: -0.329 local terms energy: -118.667744 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -645.226720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.226720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.226720 (E_RNA) where: Base-Base interactions energy: -377.805 where: short stacking energy: -153.117 Base-Backbone interact. energy: 0.005 local terms energy: -159.426344 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: -108.000 (S_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: -640.037373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.037373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.037373 (E_RNA) where: Base-Base interactions energy: -374.409 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.206 local terms energy: -157.422796 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -639.132797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.132797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.932797 (E_RNA) where: Base-Base interactions energy: -376.064 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.076 local terms energy: -156.983749 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -623.843969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.843969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.843969 (E_RNA) where: Base-Base interactions energy: -355.518 where: short stacking energy: -144.581 Base-Backbone interact. energy: -1.463 local terms energy: -158.862560 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -604.362747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.362747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.562747 (E_RNA) where: Base-Base interactions energy: -362.412 where: short stacking energy: -148.807 Base-Backbone interact. energy: -0.120 local terms energy: -141.030216 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -602.097501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.097501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.097501 (E_RNA) where: Base-Base interactions energy: -349.987 where: short stacking energy: -143.709 Base-Backbone interact. energy: 0.270 local terms energy: -144.380056 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -603.011736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.011736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.611736 (E_RNA) where: Base-Base interactions energy: -349.680 where: short stacking energy: -146.075 Base-Backbone interact. energy: -0.049 local terms energy: -148.882773 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -534.178569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.178569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.378569 (E_RNA) where: Base-Base interactions energy: -303.845 where: short stacking energy: -110.464 Base-Backbone interact. energy: -1.278 local terms energy: -128.256060 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -499.633107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.633107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.433107 (E_RNA) where: Base-Base interactions energy: -277.877 where: short stacking energy: -109.345 Base-Backbone interact. energy: 0.438 local terms energy: -128.308806 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -506.426086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.426086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.626086 (E_RNA) where: Base-Base interactions energy: -270.396 where: short stacking energy: -110.166 Base-Backbone interact. energy: -0.159 local terms energy: -135.070254 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: -100.800 (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: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -640.274971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.274971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.274971 (E_RNA) where: Base-Base interactions energy: -368.807 where: short stacking energy: -154.125 Base-Backbone interact. energy: -0.009 local terms energy: -163.459205 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: -108.000 (S_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: 366 Temperature: 0.950000 Total energy: -638.707907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.707907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.707907 (E_RNA) where: Base-Base interactions energy: -372.313 where: short stacking energy: -153.540 Base-Backbone interact. energy: 0.619 local terms energy: -159.013232 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -633.189788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.189788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.989788 (E_RNA) where: Base-Base interactions energy: -367.262 where: short stacking energy: -151.401 Base-Backbone interact. energy: -0.455 local terms energy: -159.272520 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -628.120658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.120658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.520658 (E_RNA) where: Base-Base interactions energy: -363.615 where: short stacking energy: -137.475 Base-Backbone interact. energy: -0.619 local terms energy: -161.286427 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: -102.600 (S_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: 366 Temperature: 1.100000 Total energy: -634.156162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.156162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.956162 (E_RNA) where: Base-Base interactions energy: -369.115 where: short stacking energy: -148.057 Base-Backbone interact. energy: -0.017 local terms energy: -158.824443 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -593.447928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.447928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.447928 (E_RNA) where: Base-Base interactions energy: -348.651 where: short stacking energy: -139.886 Base-Backbone interact. energy: -1.401 local terms energy: -135.396645 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -597.266731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.266731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.666731 (E_RNA) where: Base-Base interactions energy: -349.931 where: short stacking energy: -144.617 Base-Backbone interact. energy: -0.030 local terms energy: -144.705858 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -527.194204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.194204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.194204 (E_RNA) where: Base-Base interactions energy: -293.387 where: short stacking energy: -115.779 Base-Backbone interact. energy: -1.268 local terms energy: -124.539592 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -510.575249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.575249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.375249 (E_RNA) where: Base-Base interactions energy: -288.300 where: short stacking energy: -120.791 Base-Backbone interact. energy: -0.266 local terms energy: -124.809799 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -505.784733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.784733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.184733 (E_RNA) where: Base-Base interactions energy: -282.319 where: short stacking energy: -106.500 Base-Backbone interact. energy: 0.223 local terms energy: -121.088506 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -647.267270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.267270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.267270 (E_RNA) where: Base-Base interactions energy: -381.886 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.298 local terms energy: -157.083037 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: -108.000 (S_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: 367 Temperature: 0.950000 Total energy: -646.791209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.791209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.391209 (E_RNA) where: Base-Base interactions energy: -380.036 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.249 local terms energy: -162.106618 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -621.330217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.330217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.930217 (E_RNA) where: Base-Base interactions energy: -367.453 where: short stacking energy: -148.782 Base-Backbone interact. energy: -0.710 local terms energy: -148.767448 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -626.817865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.817865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.217865 (E_RNA) where: Base-Base interactions energy: -367.962 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.009 local terms energy: -156.246915 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -620.430614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.430614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.230614 (E_RNA) where: Base-Base interactions energy: -361.241 where: short stacking energy: -143.845 Base-Backbone interact. energy: -0.904 local terms energy: -152.085757 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -606.890786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.890786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.890786 (E_RNA) where: Base-Base interactions energy: -354.382 where: short stacking energy: -142.590 Base-Backbone interact. energy: 0.984 local terms energy: -145.493209 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -593.714587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.714587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.714587 (E_RNA) where: Base-Base interactions energy: -345.698 where: short stacking energy: -145.027 Base-Backbone interact. energy: -0.253 local terms energy: -139.763794 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -535.471065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.471065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.071065 (E_RNA) where: Base-Base interactions energy: -310.784 where: short stacking energy: -108.535 Base-Backbone interact. energy: -1.104 local terms energy: -119.182545 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -522.696862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.696862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.696862 (E_RNA) where: Base-Base interactions energy: -294.703 where: short stacking energy: -120.963 Base-Backbone interact. energy: -0.495 local terms energy: -128.498864 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -495.771985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.771985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.371985 (E_RNA) where: Base-Base interactions energy: -279.401 where: short stacking energy: -103.112 Base-Backbone interact. energy: 0.953 local terms energy: -112.923965 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -650.042770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.042770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.042770 (E_RNA) where: Base-Base interactions energy: -384.154 where: short stacking energy: -160.473 Base-Backbone interact. energy: -0.040 local terms energy: -157.848732 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: -108.000 (S_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: 368 Temperature: 0.950000 Total energy: -640.372348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.372348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.172348 (E_RNA) where: Base-Base interactions energy: -380.813 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.288 local terms energy: -153.533440 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -624.754175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.754175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.554175 (E_RNA) where: Base-Base interactions energy: -363.842 where: short stacking energy: -141.997 Base-Backbone interact. energy: -0.004 local terms energy: -154.707962 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -608.658834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.658834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.658834 (E_RNA) where: Base-Base interactions energy: -352.837 where: short stacking energy: -143.556 Base-Backbone interact. energy: -0.140 local terms energy: -147.681776 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -612.541650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.541650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.141650 (E_RNA) where: Base-Base interactions energy: -349.556 where: short stacking energy: -141.794 Base-Backbone interact. energy: -0.005 local terms energy: -158.580139 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -601.036662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.036662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.036662 (E_RNA) where: Base-Base interactions energy: -342.573 where: short stacking energy: -144.274 Base-Backbone interact. energy: -0.776 local terms energy: -149.687741 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -538.185334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.185334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.185334 (E_RNA) where: Base-Base interactions energy: -316.568 where: short stacking energy: -123.417 Base-Backbone interact. energy: -0.417 local terms energy: -122.656329 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -589.783946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.783946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.583946 (E_RNA) where: Base-Base interactions energy: -342.016 where: short stacking energy: -137.695 Base-Backbone interact. energy: -0.110 local terms energy: -141.457791 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -527.957363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.957363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.557363 (E_RNA) where: Base-Base interactions energy: -304.423 where: short stacking energy: -117.518 Base-Backbone interact. energy: -0.087 local terms energy: -119.046877 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -495.482276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.482276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.682276 (E_RNA) where: Base-Base interactions energy: -292.891 where: short stacking energy: -106.217 Base-Backbone interact. energy: -0.403 local terms energy: -101.388684 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -647.799445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.799445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.799445 (E_RNA) where: Base-Base interactions energy: -384.931 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.266 local terms energy: -154.602194 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: -108.000 (S_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: 369 Temperature: 0.950000 Total energy: -648.538745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.538745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.538745 (E_RNA) where: Base-Base interactions energy: -375.073 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.681 local terms energy: -164.785266 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -53.110 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -638.674925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.674925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.674925 (E_RNA) where: Base-Base interactions energy: -367.457 where: short stacking energy: -156.965 Base-Backbone interact. energy: 1.038 local terms energy: -164.255633 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -620.536160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.536160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.136160 (E_RNA) where: Base-Base interactions energy: -364.278 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.158 local terms energy: -151.700543 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: -104.400 (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: 369 Temperature: 1.100000 Total energy: -581.179274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.179274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.979274 (E_RNA) where: Base-Base interactions energy: -333.643 where: short stacking energy: -127.524 Base-Backbone interact. energy: -0.266 local terms energy: -141.071225 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -566.515638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.515638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.515638 (E_RNA) where: Base-Base interactions energy: -333.426 where: short stacking energy: -123.518 Base-Backbone interact. energy: -1.037 local terms energy: -124.052760 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -603.003681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.003681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.603681 (E_RNA) where: Base-Base interactions energy: -352.849 where: short stacking energy: -145.388 Base-Backbone interact. energy: 0.287 local terms energy: -146.041924 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -610.672922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.672922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.672922 (E_RNA) where: Base-Base interactions energy: -346.712 where: short stacking energy: -144.810 Base-Backbone interact. energy: 3.368 local terms energy: -159.328575 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -516.368506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.368506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.168506 (E_RNA) where: Base-Base interactions energy: -284.930 where: short stacking energy: -103.279 Base-Backbone interact. energy: 0.340 local terms energy: -134.578143 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -504.462453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.462453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.062453 (E_RNA) where: Base-Base interactions energy: -283.356 where: short stacking energy: -102.677 Base-Backbone interact. energy: 1.451 local terms energy: -118.157078 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -649.893063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.893063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.893063 (E_RNA) where: Base-Base interactions energy: -386.292 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.132 local terms energy: -155.713206 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -634.548794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.548794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.548794 (E_RNA) where: Base-Base interactions energy: -366.904 where: short stacking energy: -139.373 Base-Backbone interact. energy: -0.524 local terms energy: -159.120881 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -634.898862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.898862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.898862 (E_RNA) where: Base-Base interactions energy: -373.416 where: short stacking energy: -150.093 Base-Backbone interact. energy: -0.499 local terms energy: -152.983784 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: -108.000 (S_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: 370 Temperature: 1.050000 Total energy: -624.936753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.936753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.736753 (E_RNA) where: Base-Base interactions energy: -369.773 where: short stacking energy: -146.198 Base-Backbone interact. energy: -0.826 local terms energy: -148.137463 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -603.178258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.178258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.178258 (E_RNA) where: Base-Base interactions energy: -342.505 where: short stacking energy: -138.760 Base-Backbone interact. energy: 0.324 local terms energy: -152.997359 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -563.143579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.143579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.743579 (E_RNA) where: Base-Base interactions energy: -322.173 where: short stacking energy: -124.786 Base-Backbone interact. energy: 0.347 local terms energy: -136.917732 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -611.511241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.511241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.511241 (E_RNA) where: Base-Base interactions energy: -359.576 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.734 local terms energy: -143.200657 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -598.657590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.657590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.057590 (E_RNA) where: Base-Base interactions energy: -349.215 where: short stacking energy: -144.538 Base-Backbone interact. energy: -0.006 local terms energy: -146.835948 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -504.379747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.379747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.579747 (E_RNA) where: Base-Base interactions energy: -296.650 where: short stacking energy: -117.113 Base-Backbone interact. energy: -0.193 local terms energy: -106.737152 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -10.298 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: -100.800 (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: 370 Temperature: 1.350000 Total energy: -484.530180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.530180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.530180 (E_RNA) where: Base-Base interactions energy: -274.580 where: short stacking energy: -96.727 Base-Backbone interact. energy: -0.123 local terms energy: -110.827134 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -641.647521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.647521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.247521 (E_RNA) where: Base-Base interactions energy: -371.358 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.139 local terms energy: -165.750304 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -646.052909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.052909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.652909 (E_RNA) where: Base-Base interactions energy: -376.131 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.002 local terms energy: -165.520087 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: -104.400 (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: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -624.464044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.464044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.464044 (E_RNA) where: Base-Base interactions energy: -364.726 where: short stacking energy: -137.836 Base-Backbone interact. energy: -0.630 local terms energy: -151.108312 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: -108.000 (S_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: 371 Temperature: 1.050000 Total energy: -623.283347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.283347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.083347 (E_RNA) where: Base-Base interactions energy: -361.507 where: short stacking energy: -148.089 Base-Backbone interact. energy: -0.171 local terms energy: -155.406169 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -589.084872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.084872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.284872 (E_RNA) where: Base-Base interactions energy: -339.096 where: short stacking energy: -129.981 Base-Backbone interact. energy: -0.914 local terms energy: -148.274531 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -602.781151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.781151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.181151 (E_RNA) where: Base-Base interactions energy: -354.652 where: short stacking energy: -147.207 Base-Backbone interact. energy: -0.143 local terms energy: -146.256585 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -568.219667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.219667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.219667 (E_RNA) where: Base-Base interactions energy: -334.613 where: short stacking energy: -132.863 Base-Backbone interact. energy: -1.851 local terms energy: -125.484799 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -535.547210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.547210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.347210 (E_RNA) where: Base-Base interactions energy: -304.855 where: short stacking energy: -128.112 Base-Backbone interact. energy: -0.461 local terms energy: -124.030767 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -581.970201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.970201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.170201 (E_RNA) where: Base-Base interactions energy: -339.312 where: short stacking energy: -141.079 Base-Backbone interact. energy: -0.286 local terms energy: -141.572699 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: -100.800 (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: 371 Temperature: 1.350000 Total energy: -508.221676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.221676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.621676 (E_RNA) where: Base-Base interactions energy: -289.288 where: short stacking energy: -122.363 Base-Backbone interact. energy: 0.088 local terms energy: -116.421255 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -641.626930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.626930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.426930 (E_RNA) where: Base-Base interactions energy: -373.978 where: short stacking energy: -156.312 Base-Backbone interact. energy: -0.023 local terms energy: -161.425682 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -52.578 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -643.631018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.631018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.631018 (E_RNA) where: Base-Base interactions energy: -378.426 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.000 local terms energy: -157.204908 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -628.410859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.410859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.410859 (E_RNA) where: Base-Base interactions energy: -369.923 where: short stacking energy: -145.615 Base-Backbone interact. energy: -0.094 local terms energy: -150.393946 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -616.441059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.441059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.441059 (E_RNA) where: Base-Base interactions energy: -361.328 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.001 local terms energy: -147.112264 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -621.112067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.112067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.512067 (E_RNA) where: Base-Base interactions energy: -359.378 where: short stacking energy: -150.769 Base-Backbone interact. energy: -0.519 local terms energy: -158.615291 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: -102.600 (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: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -580.208473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.208473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.808473 (E_RNA) where: Base-Base interactions energy: -338.797 where: short stacking energy: -125.581 Base-Backbone interact. energy: -0.033 local terms energy: -136.977772 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -534.413118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.413118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.013118 (E_RNA) where: Base-Base interactions energy: -306.718 where: short stacking energy: -122.569 Base-Backbone interact. energy: -1.697 local terms energy: -125.826657 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -533.108840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.108840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.708840 (E_RNA) where: Base-Base interactions energy: -307.143 where: short stacking energy: -105.090 Base-Backbone interact. energy: -0.718 local terms energy: -120.847911 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -576.211208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.211208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.811208 (E_RNA) where: Base-Base interactions energy: -334.055 where: short stacking energy: -133.599 Base-Backbone interact. energy: 0.319 local terms energy: -138.075274 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -520.661250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.661250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.261250 (E_RNA) where: Base-Base interactions energy: -301.336 where: short stacking energy: -110.920 Base-Backbone interact. energy: 0.451 local terms energy: -115.376419 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -650.040367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.040367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.040367 (E_RNA) where: Base-Base interactions energy: -377.107 where: short stacking energy: -150.459 Base-Backbone interact. energy: -0.242 local terms energy: -164.690992 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -643.423833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.423833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.423833 (E_RNA) where: Base-Base interactions energy: -373.849 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.576 local terms energy: -160.999098 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -629.644457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.644457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.444457 (E_RNA) where: Base-Base interactions energy: -374.335 where: short stacking energy: -152.915 Base-Backbone interact. energy: -0.103 local terms energy: -149.006466 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -628.156972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.156972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.556972 (E_RNA) where: Base-Base interactions energy: -372.682 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.051 local terms energy: -152.823436 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: -102.600 (S_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: 373 Temperature: 1.100000 Total energy: -595.792822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.792822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.592822 (E_RNA) where: Base-Base interactions energy: -357.066 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.004 local terms energy: -132.523051 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -579.266591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.266591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.266591 (E_RNA) where: Base-Base interactions energy: -339.957 where: short stacking energy: -142.036 Base-Backbone interact. energy: -0.438 local terms energy: -130.872142 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -553.092753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.092753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.292753 (E_RNA) where: Base-Base interactions energy: -305.213 where: short stacking energy: -120.273 Base-Backbone interact. energy: -2.152 local terms energy: -145.507841 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -591.695150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.695150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.495150 (E_RNA) where: Base-Base interactions energy: -347.049 where: short stacking energy: -133.092 Base-Backbone interact. energy: 0.445 local terms energy: -138.892082 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -512.763612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.763612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.363612 (E_RNA) where: Base-Base interactions energy: -292.293 where: short stacking energy: -114.664 Base-Backbone interact. energy: -0.206 local terms energy: -115.864982 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -517.296534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.296534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.896534 (E_RNA) where: Base-Base interactions energy: -288.202 where: short stacking energy: -117.113 Base-Backbone interact. energy: -0.957 local terms energy: -123.737601 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -653.250325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.250325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.850325 (E_RNA) where: Base-Base interactions energy: -387.117 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.395 local terms energy: -161.339087 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -645.378517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.378517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.378517 (E_RNA) where: Base-Base interactions energy: -371.145 where: short stacking energy: -155.575 Base-Backbone interact. energy: -0.131 local terms energy: -166.101604 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -634.802144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.802144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.602144 (E_RNA) where: Base-Base interactions energy: -365.715 where: short stacking energy: -151.426 Base-Backbone interact. energy: -0.162 local terms energy: -162.724680 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -620.596280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.596280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.196280 (E_RNA) where: Base-Base interactions energy: -362.378 where: short stacking energy: -140.855 Base-Backbone interact. energy: -0.606 local terms energy: -153.212437 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: -104.400 (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: 374 Temperature: 1.100000 Total energy: -589.922285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.922285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.522285 (E_RNA) where: Base-Base interactions energy: -331.315 where: short stacking energy: -137.276 Base-Backbone interact. energy: -0.241 local terms energy: -154.626961 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -593.341284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.341284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.741284 (E_RNA) where: Base-Base interactions energy: -341.753 where: short stacking energy: -128.606 Base-Backbone interact. energy: -1.966 local terms energy: -147.021888 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -605.359240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.359240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.159240 (E_RNA) where: Base-Base interactions energy: -344.838 where: short stacking energy: -145.315 Base-Backbone interact. energy: -0.012 local terms energy: -154.308971 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -529.730400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.730400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.530400 (E_RNA) where: Base-Base interactions energy: -305.462 where: short stacking energy: -117.683 Base-Backbone interact. energy: 0.533 local terms energy: -128.806267 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -530.005633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.005633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.205633 (E_RNA) where: Base-Base interactions energy: -300.082 where: short stacking energy: -118.975 Base-Backbone interact. energy: -0.641 local terms energy: -128.482551 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: -100.800 (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: 374 Temperature: 1.350000 Total energy: -521.765631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.765631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.765631 (E_RNA) where: Base-Base interactions energy: -305.052 where: short stacking energy: -110.261 Base-Backbone interact. energy: -0.059 local terms energy: -108.655021 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -658.165327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.165327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.765327 (E_RNA) where: Base-Base interactions energy: -398.136 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.002 local terms energy: -155.627500 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: -104.400 (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: 375 Temperature: 0.950000 Total energy: -632.803641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.803641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.803641 (E_RNA) where: Base-Base interactions energy: -367.449 where: short stacking energy: -147.483 Base-Backbone interact. energy: -0.616 local terms energy: -156.738224 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -630.640112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.640112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.640112 (E_RNA) where: Base-Base interactions energy: -367.526 where: short stacking energy: -148.194 Base-Backbone interact. energy: -1.205 local terms energy: -153.909166 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: -108.000 (S_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: 375 Temperature: 1.050000 Total energy: -622.347710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.347710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.947710 (E_RNA) where: Base-Base interactions energy: -367.158 where: short stacking energy: -147.619 Base-Backbone interact. energy: -0.539 local terms energy: -150.250149 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: -104.400 (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: 375 Temperature: 1.100000 Total energy: -595.340375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.340375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.140375 (E_RNA) where: Base-Base interactions energy: -346.534 where: short stacking energy: -130.613 Base-Backbone interact. energy: -0.255 local terms energy: -142.364847 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -598.994112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.994112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.994112 (E_RNA) where: Base-Base interactions energy: -342.844 where: short stacking energy: -137.862 Base-Backbone interact. energy: -0.330 local terms energy: -147.820150 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -578.687508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.687508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.487508 (E_RNA) where: Base-Base interactions energy: -331.131 where: short stacking energy: -136.847 Base-Backbone interact. energy: -0.053 local terms energy: -141.303518 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -530.466581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.466581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.466581 (E_RNA) where: Base-Base interactions energy: -297.605 where: short stacking energy: -117.968 Base-Backbone interact. energy: -0.078 local terms energy: -133.783399 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -522.862311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.862311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.862311 (E_RNA) where: Base-Base interactions energy: -305.025 where: short stacking energy: -107.970 Base-Backbone interact. energy: 0.941 local terms energy: -110.778322 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -500.133375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.133375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.133375 (E_RNA) where: Base-Base interactions energy: -284.574 where: short stacking energy: -113.397 Base-Backbone interact. energy: -0.274 local terms energy: -116.284672 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -661.361783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.361783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.361783 (E_RNA) where: Base-Base interactions energy: -387.692 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.002 local terms energy: -165.667988 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: -108.000 (S_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: 376 Temperature: 0.950000 Total energy: -649.001183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.001183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.001183 (E_RNA) where: Base-Base interactions energy: -380.845 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.062 local terms energy: -160.094490 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -640.590743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.590743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.390743 (E_RNA) where: Base-Base interactions energy: -378.659 where: short stacking energy: -147.221 Base-Backbone interact. energy: -0.635 local terms energy: -155.096663 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -609.228660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.228660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.828660 (E_RNA) where: Base-Base interactions energy: -362.979 where: short stacking energy: -141.821 Base-Backbone interact. energy: -0.773 local terms energy: -141.076739 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: -104.400 (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: 376 Temperature: 1.100000 Total energy: -597.578473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.578473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.578473 (E_RNA) where: Base-Base interactions energy: -358.426 where: short stacking energy: -140.796 Base-Backbone interact. energy: -0.010 local terms energy: -131.878423 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -606.078363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.078363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.878363 (E_RNA) where: Base-Base interactions energy: -356.353 where: short stacking energy: -145.441 Base-Backbone interact. energy: -0.001 local terms energy: -143.523457 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: -106.200 (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: 376 Temperature: 1.200000 Total energy: -590.785614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.785614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.785614 (E_RNA) where: Base-Base interactions energy: -337.795 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.011 local terms energy: -144.979613 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -528.543437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.543437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.743437 (E_RNA) where: Base-Base interactions energy: -307.184 where: short stacking energy: -121.242 Base-Backbone interact. energy: -1.375 local terms energy: -119.184930 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -513.895334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.895334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.495334 (E_RNA) where: Base-Base interactions energy: -284.073 where: short stacking energy: -106.157 Base-Backbone interact. energy: -0.269 local terms energy: -125.153478 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -520.606552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.606552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.006552 (E_RNA) where: Base-Base interactions energy: -294.566 where: short stacking energy: -123.784 Base-Backbone interact. energy: -0.145 local terms energy: -123.294722 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -654.077204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.077204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.877204 (E_RNA) where: Base-Base interactions energy: -382.266 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.010 local terms energy: -165.601270 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -649.654814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.654814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.654814 (E_RNA) where: Base-Base interactions energy: -387.974 where: short stacking energy: -164.314 Base-Backbone interact. energy: 0.273 local terms energy: -153.953805 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -637.643854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.643854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.643854 (E_RNA) where: Base-Base interactions energy: -375.214 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.173 local terms energy: -154.257289 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: -108.000 (S_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: 377 Temperature: 1.050000 Total energy: -619.748732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.748732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.748732 (E_RNA) where: Base-Base interactions energy: -360.106 where: short stacking energy: -150.321 Base-Backbone interact. energy: -0.003 local terms energy: -151.639166 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -594.226026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.226026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.826026 (E_RNA) where: Base-Base interactions energy: -357.279 where: short stacking energy: -133.824 Base-Backbone interact. energy: -0.077 local terms energy: -132.469625 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -604.968478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.968478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.968478 (E_RNA) where: Base-Base interactions energy: -351.192 where: short stacking energy: -140.476 Base-Backbone interact. energy: -0.146 local terms energy: -145.631111 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -613.880673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.880673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.880673 (E_RNA) where: Base-Base interactions energy: -352.720 where: short stacking energy: -138.344 Base-Backbone interact. energy: -0.189 local terms energy: -152.971982 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -539.854060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.854060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.454060 (E_RNA) where: Base-Base interactions energy: -319.248 where: short stacking energy: -127.208 Base-Backbone interact. energy: -0.036 local terms energy: -126.637397 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -509.249397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.249397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.449397 (E_RNA) where: Base-Base interactions energy: -280.868 where: short stacking energy: -106.913 Base-Backbone interact. energy: -0.290 local terms energy: -127.291822 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: -100.800 (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: 377 Temperature: 1.350000 Total energy: -504.355600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.355600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.155600 (E_RNA) where: Base-Base interactions energy: -265.478 where: short stacking energy: -100.250 Base-Backbone interact. energy: -0.654 local terms energy: -141.023242 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -647.852930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.852930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.852930 (E_RNA) where: Base-Base interactions energy: -375.926 where: short stacking energy: -153.594 Base-Backbone interact. energy: -0.104 local terms energy: -163.822086 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -644.806104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.806104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.406104 (E_RNA) where: Base-Base interactions energy: -378.258 where: short stacking energy: -154.532 Base-Backbone interact. energy: -0.002 local terms energy: -162.146317 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -632.362818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.362818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.362818 (E_RNA) where: Base-Base interactions energy: -371.394 where: short stacking energy: -154.963 Base-Backbone interact. energy: 0.120 local terms energy: -154.448925 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -619.021624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.021624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.021624 (E_RNA) where: Base-Base interactions energy: -361.981 where: short stacking energy: -150.158 Base-Backbone interact. energy: -0.055 local terms energy: -148.985484 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -618.624443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.624443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.624443 (E_RNA) where: Base-Base interactions energy: -359.400 where: short stacking energy: -139.149 Base-Backbone interact. energy: 3.128 local terms energy: -154.352072 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -609.978795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.978795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.578795 (E_RNA) where: Base-Base interactions energy: -362.998 where: short stacking energy: -145.813 Base-Backbone interact. energy: -0.126 local terms energy: -142.454936 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -599.925972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.925972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.725972 (E_RNA) where: Base-Base interactions energy: -345.394 where: short stacking energy: -146.832 Base-Backbone interact. energy: -0.047 local terms energy: -148.284809 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -537.544720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.544720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.744720 (E_RNA) where: Base-Base interactions energy: -312.099 where: short stacking energy: -126.077 Base-Backbone interact. energy: -1.324 local terms energy: -123.321803 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -520.157753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.157753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.157753 (E_RNA) where: Base-Base interactions energy: -275.614 where: short stacking energy: -112.441 Base-Backbone interact. energy: -0.977 local terms energy: -144.566191 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -519.863599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.863599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.063599 (E_RNA) where: Base-Base interactions energy: -316.529 where: short stacking energy: -120.951 Base-Backbone interact. energy: 0.981 local terms energy: -103.515843 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: -100.800 (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: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -651.731457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.731457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.531457 (E_RNA) where: Base-Base interactions energy: -384.060 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.241 local terms energy: -161.230559 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -641.478663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.478663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.478663 (E_RNA) where: Base-Base interactions energy: -369.271 where: short stacking energy: -152.457 Base-Backbone interact. energy: -0.011 local terms energy: -164.196864 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -642.417781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.417781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.417781 (E_RNA) where: Base-Base interactions energy: -369.168 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.000 local terms energy: -165.249783 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -612.356775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.356775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.156775 (E_RNA) where: Base-Base interactions energy: -365.043 where: short stacking energy: -149.998 Base-Backbone interact. energy: -0.172 local terms energy: -140.941532 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -614.143802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.143802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.143802 (E_RNA) where: Base-Base interactions energy: -351.849 where: short stacking energy: -141.490 Base-Backbone interact. energy: -0.000 local terms energy: -154.294667 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -609.551499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.551499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.551499 (E_RNA) where: Base-Base interactions energy: -360.807 where: short stacking energy: -140.266 Base-Backbone interact. energy: -0.017 local terms energy: -140.727441 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -577.505285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.505285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.505285 (E_RNA) where: Base-Base interactions energy: -344.748 where: short stacking energy: -136.806 Base-Backbone interact. energy: -0.151 local terms energy: -133.606265 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -518.013699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.013699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.413699 (E_RNA) where: Base-Base interactions energy: -290.966 where: short stacking energy: -119.175 Base-Backbone interact. energy: -0.376 local terms energy: -124.071460 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -528.216623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.216623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.016623 (E_RNA) where: Base-Base interactions energy: -295.752 where: short stacking energy: -111.131 Base-Backbone interact. energy: -0.821 local terms energy: -125.847604 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -514.723562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.723562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.923562 (E_RNA) where: Base-Base interactions energy: -294.126 where: short stacking energy: -116.802 Base-Backbone interact. energy: -0.413 local terms energy: -119.383776 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -649.983624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.983624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.983624 (E_RNA) where: Base-Base interactions energy: -370.709 where: short stacking energy: -146.507 Base-Backbone interact. energy: 1.106 local terms energy: -172.380458 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -655.489413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.489413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.289413 (E_RNA) where: Base-Base interactions energy: -378.623 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.409 local terms energy: -170.256903 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -634.881515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.881515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.481515 (E_RNA) where: Base-Base interactions energy: -366.694 where: short stacking energy: -147.543 Base-Backbone interact. energy: -0.376 local terms energy: -163.412188 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -621.067598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.067598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.667598 (E_RNA) where: Base-Base interactions energy: -370.525 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.676 local terms energy: -146.489827 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -620.854726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.854726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.854726 (E_RNA) where: Base-Base interactions energy: -362.219 where: short stacking energy: -153.707 Base-Backbone interact. energy: -0.003 local terms energy: -151.209336 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -595.258723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.258723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.258723 (E_RNA) where: Base-Base interactions energy: -348.687 where: short stacking energy: -141.706 Base-Backbone interact. energy: -0.033 local terms energy: -138.538501 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -541.747051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.747051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.947051 (E_RNA) where: Base-Base interactions energy: -305.326 where: short stacking energy: -114.492 Base-Backbone interact. energy: -0.442 local terms energy: -135.179261 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -578.097546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.097546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.497546 (E_RNA) where: Base-Base interactions energy: -334.866 where: short stacking energy: -134.189 Base-Backbone interact. energy: -0.180 local terms energy: -140.452072 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -499.572546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.572546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.172546 (E_RNA) where: Base-Base interactions energy: -280.594 where: short stacking energy: -106.294 Base-Backbone interact. energy: -1.300 local terms energy: -113.277814 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -27.332 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -513.570209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.570209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.570209 (E_RNA) where: Base-Base interactions energy: -286.282 where: short stacking energy: -108.500 Base-Backbone interact. energy: 1.450 local terms energy: -133.972654 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.235 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -647.655274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.655274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.255274 (E_RNA) where: Base-Base interactions energy: -376.466 where: short stacking energy: -152.204 Base-Backbone interact. energy: -0.007 local terms energy: -166.781778 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -644.040476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.040476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.040476 (E_RNA) where: Base-Base interactions energy: -383.380 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.173 local terms energy: -152.487206 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -636.084174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.084174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.084174 (E_RNA) where: Base-Base interactions energy: -378.037 where: short stacking energy: -154.449 Base-Backbone interact. energy: 0.236 local terms energy: -150.283343 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: -108.000 (S_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: -616.300440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.300440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.100440 (E_RNA) where: Base-Base interactions energy: -352.578 where: short stacking energy: -139.581 Base-Backbone interact. energy: -1.426 local terms energy: -156.095748 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -615.278998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.278998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.878998 (E_RNA) where: Base-Base interactions energy: -361.852 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.061 local terms energy: -148.966428 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -608.829934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.829934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.629934 (E_RNA) where: Base-Base interactions energy: -358.346 where: short stacking energy: -144.990 Base-Backbone interact. energy: -0.001 local terms energy: -144.282928 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -556.526546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.526546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.126546 (E_RNA) where: Base-Base interactions energy: -317.690 where: short stacking energy: -122.987 Base-Backbone interact. energy: -0.270 local terms energy: -134.166931 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -570.271162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.271162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.671162 (E_RNA) where: Base-Base interactions energy: -326.847 where: short stacking energy: -141.016 Base-Backbone interact. energy: -0.446 local terms energy: -140.378623 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -522.724613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.724613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.324613 (E_RNA) where: Base-Base interactions energy: -293.648 where: short stacking energy: -109.561 Base-Backbone interact. energy: -1.129 local terms energy: -123.548086 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -529.366565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.366565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.966565 (E_RNA) where: Base-Base interactions energy: -294.890 where: short stacking energy: -119.961 Base-Backbone interact. energy: -0.223 local terms energy: -130.130486 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -648.017579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.017579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.017579 (E_RNA) where: Base-Base interactions energy: -385.671 where: short stacking energy: -152.024 Base-Backbone interact. energy: -0.006 local terms energy: -154.341123 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: -108.000 (S_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: 382 Temperature: 0.950000 Total energy: -657.734966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.734966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.734966 (E_RNA) where: Base-Base interactions energy: -381.767 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.041 local terms energy: -167.927402 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -622.278785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.278785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.278785 (E_RNA) where: Base-Base interactions energy: -362.253 where: short stacking energy: -143.850 Base-Backbone interact. energy: -0.785 local terms energy: -151.241194 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: -108.000 (S_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: 382 Temperature: 1.050000 Total energy: -609.195522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.195522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.995522 (E_RNA) where: Base-Base interactions energy: -354.865 where: short stacking energy: -149.457 Base-Backbone interact. energy: -0.754 local terms energy: -148.184674 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -616.610081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.610081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.610081 (E_RNA) where: Base-Base interactions energy: -356.774 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.045 local terms energy: -151.790607 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -604.341418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.341418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.141418 (E_RNA) where: Base-Base interactions energy: -346.593 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.280 local terms energy: -151.268517 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: -106.200 (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: 382 Temperature: 1.200000 Total energy: -578.753469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.753469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.153469 (E_RNA) where: Base-Base interactions energy: -334.102 where: short stacking energy: -134.315 Base-Backbone interact. energy: -0.129 local terms energy: -141.922922 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -562.672997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.672997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.672997 (E_RNA) where: Base-Base interactions energy: -312.659 where: short stacking energy: -123.844 Base-Backbone interact. energy: -0.670 local terms energy: -150.343697 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -521.878669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.878669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.478669 (E_RNA) where: Base-Base interactions energy: -290.392 where: short stacking energy: -104.668 Base-Backbone interact. energy: 2.518 local terms energy: -129.604607 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -520.851760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.851760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.851760 (E_RNA) where: Base-Base interactions energy: -302.621 where: short stacking energy: -115.060 Base-Backbone interact. energy: -0.934 local terms energy: -109.486611 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -653.002787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.002787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.002787 (E_RNA) where: Base-Base interactions energy: -385.681 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.013 local terms energy: -159.309236 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: -108.000 (S_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: 383 Temperature: 0.950000 Total energy: -654.276585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.276585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.076585 (E_RNA) where: Base-Base interactions energy: -387.280 where: short stacking energy: -160.782 Base-Backbone interact. energy: 0.807 local terms energy: -161.603188 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -626.097849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.097849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.697849 (E_RNA) where: Base-Base interactions energy: -363.263 where: short stacking energy: -141.649 Base-Backbone interact. energy: -0.666 local terms energy: -157.768255 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -607.417824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.417824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.417824 (E_RNA) where: Base-Base interactions energy: -359.293 where: short stacking energy: -138.579 Base-Backbone interact. energy: -0.599 local terms energy: -139.526309 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -608.580678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.580678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.580678 (E_RNA) where: Base-Base interactions energy: -349.161 where: short stacking energy: -144.534 Base-Backbone interact. energy: -0.010 local terms energy: -151.410277 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -606.346380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.346380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.346380 (E_RNA) where: Base-Base interactions energy: -345.869 where: short stacking energy: -137.152 Base-Backbone interact. energy: -0.003 local terms energy: -152.474070 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -588.614088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.614088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.614088 (E_RNA) where: Base-Base interactions energy: -336.846 where: short stacking energy: -135.943 Base-Backbone interact. energy: -0.578 local terms energy: -143.189714 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -514.060947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.060947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.260947 (E_RNA) where: Base-Base interactions energy: -287.406 where: short stacking energy: -113.532 Base-Backbone interact. energy: -0.148 local terms energy: -125.706886 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -530.447026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.447026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.447026 (E_RNA) where: Base-Base interactions energy: -309.323 where: short stacking energy: -120.850 Base-Backbone interact. energy: 0.567 local terms energy: -113.690787 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -501.559968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.559968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.959968 (E_RNA) where: Base-Base interactions energy: -284.755 where: short stacking energy: -111.251 Base-Backbone interact. energy: -0.059 local terms energy: -114.146155 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -653.268881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.268881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.268881 (E_RNA) where: Base-Base interactions energy: -382.554 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.397 local terms energy: -162.317488 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: -108.000 (S_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: 384 Temperature: 0.950000 Total energy: -648.321449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.321449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.321449 (E_RNA) where: Base-Base interactions energy: -377.044 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.331 local terms energy: -162.946947 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -619.514789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.514789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.514789 (E_RNA) where: Base-Base interactions energy: -370.017 where: short stacking energy: -147.151 Base-Backbone interact. energy: -0.244 local terms energy: -141.252998 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: -108.000 (S_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: 384 Temperature: 1.050000 Total energy: -623.971504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.971504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.771504 (E_RNA) where: Base-Base interactions energy: -364.975 where: short stacking energy: -140.774 Base-Backbone interact. energy: -0.108 local terms energy: -152.688092 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -623.679881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.679881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.079881 (E_RNA) where: Base-Base interactions energy: -362.825 where: short stacking energy: -146.613 Base-Backbone interact. energy: -0.090 local terms energy: -158.164156 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -614.890323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.890323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.890323 (E_RNA) where: Base-Base interactions energy: -356.500 where: short stacking energy: -150.302 Base-Backbone interact. energy: -0.239 local terms energy: -150.151095 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -595.479705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.479705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.279705 (E_RNA) where: Base-Base interactions energy: -348.750 where: short stacking energy: -144.463 Base-Backbone interact. energy: -0.013 local terms energy: -140.516984 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -543.296240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.296240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.096240 (E_RNA) where: Base-Base interactions energy: -308.912 where: short stacking energy: -125.655 Base-Backbone interact. energy: 0.951 local terms energy: -129.135659 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -519.714725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.714725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.514725 (E_RNA) where: Base-Base interactions energy: -290.025 where: short stacking energy: -109.604 Base-Backbone interact. energy: -0.192 local terms energy: -123.297487 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -512.832524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.832524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.832524 (E_RNA) where: Base-Base interactions energy: -287.167 where: short stacking energy: -103.285 Base-Backbone interact. energy: -0.522 local terms energy: -117.143270 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -658.030990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.030990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.030990 (E_RNA) where: Base-Base interactions energy: -387.454 where: short stacking energy: -158.113 Base-Backbone interact. energy: 0.279 local terms energy: -162.855792 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -652.015877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.015877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.015877 (E_RNA) where: Base-Base interactions energy: -374.739 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.001 local terms energy: -169.276183 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -622.672117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.672117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.672117 (E_RNA) where: Base-Base interactions energy: -356.882 where: short stacking energy: -133.636 Base-Backbone interact. energy: -0.872 local terms energy: -156.918614 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: -108.000 (S_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: 385 Temperature: 1.050000 Total energy: -615.730764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.730764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.530764 (E_RNA) where: Base-Base interactions energy: -366.160 where: short stacking energy: -143.914 Base-Backbone interact. energy: -0.250 local terms energy: -143.120470 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -595.601221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.601221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.601221 (E_RNA) where: Base-Base interactions energy: -351.386 where: short stacking energy: -126.074 Base-Backbone interact. energy: -0.968 local terms energy: -137.669317 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.423 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -600.349611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.349611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.349611 (E_RNA) where: Base-Base interactions energy: -353.270 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.125 local terms energy: -138.953956 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -579.568920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.568920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.168920 (E_RNA) where: Base-Base interactions energy: -340.938 where: short stacking energy: -137.608 Base-Backbone interact. energy: -0.013 local terms energy: -134.217678 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -551.297166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.297166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.497166 (E_RNA) where: Base-Base interactions energy: -317.775 where: short stacking energy: -118.757 Base-Backbone interact. energy: -0.134 local terms energy: -132.587901 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -523.027546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.027546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.827546 (E_RNA) where: Base-Base interactions energy: -292.416 where: short stacking energy: -111.373 Base-Backbone interact. energy: 0.424 local terms energy: -124.836033 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -515.988530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.988530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.788530 (E_RNA) where: Base-Base interactions energy: -291.843 where: short stacking energy: -108.210 Base-Backbone interact. energy: -2.381 local terms energy: -115.564359 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -660.440728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.440728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.040728 (E_RNA) where: Base-Base interactions energy: -385.519 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.010 local terms energy: -170.511673 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -621.243258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.243258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.243258 (E_RNA) where: Base-Base interactions energy: -346.719 where: short stacking energy: -146.000 Base-Backbone interact. energy: -0.068 local terms energy: -166.455584 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -614.661897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.661897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.661897 (E_RNA) where: Base-Base interactions energy: -350.757 where: short stacking energy: -139.770 Base-Backbone interact. energy: -0.053 local terms energy: -155.851857 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: -108.000 (S_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: 386 Temperature: 1.050000 Total energy: -624.384556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.384556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.384556 (E_RNA) where: Base-Base interactions energy: -359.521 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.030 local terms energy: -160.059804 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -600.813171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.813171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.213171 (E_RNA) where: Base-Base interactions energy: -363.118 where: short stacking energy: -142.043 Base-Backbone interact. energy: -0.263 local terms energy: -134.832780 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: -102.600 (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: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -599.492080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.492080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.692080 (E_RNA) where: Base-Base interactions energy: -348.683 where: short stacking energy: -137.578 Base-Backbone interact. energy: -0.017 local terms energy: -151.326990 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -581.410557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.410557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.010557 (E_RNA) where: Base-Base interactions energy: -325.115 where: short stacking energy: -128.300 Base-Backbone interact. energy: -0.576 local terms energy: -151.320229 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -512.984087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.984087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.984087 (E_RNA) where: Base-Base interactions energy: -289.992 where: short stacking energy: -114.466 Base-Backbone interact. energy: -0.412 local terms energy: -123.580072 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -525.859947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.859947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.459947 (E_RNA) where: Base-Base interactions energy: -317.505 where: short stacking energy: -119.486 Base-Backbone interact. energy: 1.569 local terms energy: -105.524461 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -521.829038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.829038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.629038 (E_RNA) where: Base-Base interactions energy: -300.681 where: short stacking energy: -112.800 Base-Backbone interact. energy: -0.117 local terms energy: -114.831581 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -658.992200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.992200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.792200 (E_RNA) where: Base-Base interactions energy: -390.883 where: short stacking energy: -154.256 Base-Backbone interact. energy: -0.001 local terms energy: -161.908459 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -627.142375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.142375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.142375 (E_RNA) where: Base-Base interactions energy: -371.784 where: short stacking energy: -150.087 Base-Backbone interact. energy: -0.138 local terms energy: -147.220373 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -637.795459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.795459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.595459 (E_RNA) where: Base-Base interactions energy: -373.207 where: short stacking energy: -154.038 Base-Backbone interact. energy: -0.902 local terms energy: -157.486377 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -617.001758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.001758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.001758 (E_RNA) where: Base-Base interactions energy: -351.491 where: short stacking energy: -143.486 Base-Backbone interact. energy: -0.007 local terms energy: -157.503642 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -608.284895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.284895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.484895 (E_RNA) where: Base-Base interactions energy: -373.845 where: short stacking energy: -149.894 Base-Backbone interact. energy: 1.044 local terms energy: -134.683663 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -592.375411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.375411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.575411 (E_RNA) where: Base-Base interactions energy: -351.058 where: short stacking energy: -137.278 Base-Backbone interact. energy: -0.065 local terms energy: -140.451670 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: -100.800 (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: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -593.231006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.231006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.631006 (E_RNA) where: Base-Base interactions energy: -345.326 where: short stacking energy: -142.966 Base-Backbone interact. energy: -0.588 local terms energy: -145.960804 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -536.695622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.695622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.095622 (E_RNA) where: Base-Base interactions energy: -303.106 where: short stacking energy: -125.344 Base-Backbone interact. energy: 1.831 local terms energy: -132.821089 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -501.494132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.494132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.694132 (E_RNA) where: Base-Base interactions energy: -277.157 where: short stacking energy: -108.311 Base-Backbone interact. energy: 0.057 local terms energy: -123.594051 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: -100.800 (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: 387 Temperature: 1.350000 Total energy: -523.266240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.266240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.666240 (E_RNA) where: Base-Base interactions energy: -307.750 where: short stacking energy: -117.249 Base-Backbone interact. energy: -0.705 local terms energy: -112.210907 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -659.197559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.197559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.197559 (E_RNA) where: Base-Base interactions energy: -380.669 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.338 local terms energy: -170.190833 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -637.363532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.363532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.363532 (E_RNA) where: Base-Base interactions energy: -367.897 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.598 local terms energy: -160.868255 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -636.082833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.082833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.882833 (E_RNA) where: Base-Base interactions energy: -378.055 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.003 local terms energy: -151.824989 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -626.706692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.706692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.306692 (E_RNA) where: Base-Base interactions energy: -366.345 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.002 local terms energy: -155.959707 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -598.837405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.837405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.637405 (E_RNA) where: Base-Base interactions energy: -348.583 where: short stacking energy: -138.796 Base-Backbone interact. energy: -0.065 local terms energy: -143.989944 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -609.947154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.947154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.747154 (E_RNA) where: Base-Base interactions energy: -354.489 where: short stacking energy: -139.579 Base-Backbone interact. energy: 0.239 local terms energy: -150.243007 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -586.661301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.661301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.061301 (E_RNA) where: Base-Base interactions energy: -338.436 where: short stacking energy: -135.664 Base-Backbone interact. energy: -0.330 local terms energy: -147.991087 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -531.137016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.137016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.137016 (E_RNA) where: Base-Base interactions energy: -294.073 where: short stacking energy: -110.119 Base-Backbone interact. energy: -2.161 local terms energy: -126.903125 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -496.768147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.768147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.768147 (E_RNA) where: Base-Base interactions energy: -272.178 where: short stacking energy: -101.473 Base-Backbone interact. energy: -0.672 local terms energy: -124.918092 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -26.421 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -493.862146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.862146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.062146 (E_RNA) where: Base-Base interactions energy: -269.786 where: short stacking energy: -98.289 Base-Backbone interact. energy: -0.666 local terms energy: -122.609899 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -654.649595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.649595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.649595 (E_RNA) where: Base-Base interactions energy: -375.408 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.289 local terms energy: -170.952197 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -643.500865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.500865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.300865 (E_RNA) where: Base-Base interactions energy: -376.399 where: short stacking energy: -154.996 Base-Backbone interact. energy: -0.095 local terms energy: -160.807378 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -643.032097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.032097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.032097 (E_RNA) where: Base-Base interactions energy: -371.562 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.000 local terms energy: -163.469144 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -608.799261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.799261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.599261 (E_RNA) where: Base-Base interactions energy: -350.784 where: short stacking energy: -150.325 Base-Backbone interact. energy: -0.009 local terms energy: -152.145047 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -605.302955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.302955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.302955 (E_RNA) where: Base-Base interactions energy: -355.857 where: short stacking energy: -140.728 Base-Backbone interact. energy: -0.012 local terms energy: -141.433692 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -602.393040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.393040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.993040 (E_RNA) where: Base-Base interactions energy: -352.986 where: short stacking energy: -139.796 Base-Backbone interact. energy: -1.324 local terms energy: -143.682961 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -602.646183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.646183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.446183 (E_RNA) where: Base-Base interactions energy: -346.815 where: short stacking energy: -143.612 Base-Backbone interact. energy: -0.599 local terms energy: -149.032710 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -528.180110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.180110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.780110 (E_RNA) where: Base-Base interactions energy: -295.985 where: short stacking energy: -114.120 Base-Backbone interact. energy: -0.111 local terms energy: -127.684700 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -534.850373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.850373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.450373 (E_RNA) where: Base-Base interactions energy: -321.461 where: short stacking energy: -124.470 Base-Backbone interact. energy: -0.520 local terms energy: -117.469747 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -495.209990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.209990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.409990 (E_RNA) where: Base-Base interactions energy: -274.638 where: short stacking energy: -103.188 Base-Backbone interact. energy: -0.577 local terms energy: -119.195515 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -644.271788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.271788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.071788 (E_RNA) where: Base-Base interactions energy: -382.580 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.255 local terms energy: -155.236802 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -641.776071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.776071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.776071 (E_RNA) where: Base-Base interactions energy: -381.279 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.053 local terms energy: -152.443507 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -610.238703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.238703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.238703 (E_RNA) where: Base-Base interactions energy: -346.196 where: short stacking energy: -142.625 Base-Backbone interact. energy: -0.005 local terms energy: -156.036891 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -624.453034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.453034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.253034 (E_RNA) where: Base-Base interactions energy: -364.996 where: short stacking energy: -148.440 Base-Backbone interact. energy: -0.123 local terms energy: -153.134117 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -620.495835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.495835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.095835 (E_RNA) where: Base-Base interactions energy: -364.357 where: short stacking energy: -140.962 Base-Backbone interact. energy: -0.020 local terms energy: -153.814342 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -620.293992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.293992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.093992 (E_RNA) where: Base-Base interactions energy: -359.776 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.013 local terms energy: -154.305435 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -594.579923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.579923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.379923 (E_RNA) where: Base-Base interactions energy: -350.902 where: short stacking energy: -133.716 Base-Backbone interact. energy: -0.011 local terms energy: -138.090374 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -504.739026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.739026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.739026 (E_RNA) where: Base-Base interactions energy: -286.212 where: short stacking energy: -107.717 Base-Backbone interact. energy: 0.138 local terms energy: -119.664889 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -507.474694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.474694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.474694 (E_RNA) where: Base-Base interactions energy: -278.297 where: short stacking energy: -109.288 Base-Backbone interact. energy: -0.294 local terms energy: -129.884613 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -509.197613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.197613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.397613 (E_RNA) where: Base-Base interactions energy: -294.807 where: short stacking energy: -104.603 Base-Backbone interact. energy: 0.442 local terms energy: -117.778542 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.746 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -662.388115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.388115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.388115 (E_RNA) where: Base-Base interactions energy: -387.890 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.324 local terms energy: -166.205335 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -622.605307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.605307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.605307 (E_RNA) where: Base-Base interactions energy: -353.710 where: short stacking energy: -131.905 Base-Backbone interact. energy: -0.000 local terms energy: -160.895251 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -633.710612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.710612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.110612 (E_RNA) where: Base-Base interactions energy: -368.407 where: short stacking energy: -149.633 Base-Backbone interact. energy: -0.163 local terms energy: -162.540654 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -651.759719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.759719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.559719 (E_RNA) where: Base-Base interactions energy: -389.902 where: short stacking energy: -149.299 Base-Backbone interact. energy: 0.557 local terms energy: -156.214549 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -605.022286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.022286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.022286 (E_RNA) where: Base-Base interactions energy: -355.536 where: short stacking energy: -140.454 Base-Backbone interact. energy: -0.010 local terms energy: -141.475949 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -607.663781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.663781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.663781 (E_RNA) where: Base-Base interactions energy: -354.416 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.114 local terms energy: -145.133483 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -589.693055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.693055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.493055 (E_RNA) where: Base-Base interactions energy: -338.130 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.431 local terms energy: -145.316772 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -521.445103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.445103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.845103 (E_RNA) where: Base-Base interactions energy: -307.245 where: short stacking energy: -117.425 Base-Backbone interact. energy: -1.654 local terms energy: -118.998267 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -492.400907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.400907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.600907 (E_RNA) where: Base-Base interactions energy: -288.598 where: short stacking energy: -100.187 Base-Backbone interact. energy: 1.844 local terms energy: -104.846727 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: -100.800 (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: 391 Temperature: 1.350000 Total energy: -509.775099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.775099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.775099 (E_RNA) where: Base-Base interactions energy: -292.454 where: short stacking energy: -109.782 Base-Backbone interact. energy: -0.333 local terms energy: -120.418885 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -659.389710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.389710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.389710 (E_RNA) where: Base-Base interactions energy: -396.238 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.158 local terms energy: -155.380123 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -614.868121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.868121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.868121 (E_RNA) where: Base-Base interactions energy: -353.659 where: short stacking energy: -140.030 Base-Backbone interact. energy: -0.786 local terms energy: -153.748073 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -638.579837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.579837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.579837 (E_RNA) where: Base-Base interactions energy: -371.185 where: short stacking energy: -143.224 Base-Backbone interact. energy: -0.126 local terms energy: -159.308905 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: -108.000 (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: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -623.404941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.404941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.404941 (E_RNA) where: Base-Base interactions energy: -370.672 where: short stacking energy: -136.934 Base-Backbone interact. energy: 0.455 local terms energy: -145.188042 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -610.664780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.664780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.464780 (E_RNA) where: Base-Base interactions energy: -355.905 where: short stacking energy: -148.496 Base-Backbone interact. energy: -0.643 local terms energy: -147.916488 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -598.420134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.420134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.220134 (E_RNA) where: Base-Base interactions energy: -353.618 where: short stacking energy: -128.850 Base-Backbone interact. energy: -0.726 local terms energy: -137.876480 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -594.440182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.440182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.240182 (E_RNA) where: Base-Base interactions energy: -347.103 where: short stacking energy: -133.593 Base-Backbone interact. energy: -0.205 local terms energy: -140.931871 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -515.875219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.875219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.075219 (E_RNA) where: Base-Base interactions energy: -290.220 where: short stacking energy: -111.096 Base-Backbone interact. energy: 0.098 local terms energy: -124.953294 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -540.081285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.081285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.681285 (E_RNA) where: Base-Base interactions energy: -319.029 where: short stacking energy: -111.562 Base-Backbone interact. energy: 0.346 local terms energy: -116.998775 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -509.703304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.703304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.503304 (E_RNA) where: Base-Base interactions energy: -288.443 where: short stacking energy: -115.487 Base-Backbone interact. energy: -0.435 local terms energy: -123.625438 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -648.944760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.944760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.344760 (E_RNA) where: Base-Base interactions energy: -378.817 where: short stacking energy: -159.124 Base-Backbone interact. energy: -0.044 local terms energy: -167.483663 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -648.620437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.620437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.620437 (E_RNA) where: Base-Base interactions energy: -382.188 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.048 local terms energy: -158.769757 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -637.091822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.091822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.891822 (E_RNA) where: Base-Base interactions energy: -373.157 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.599 local terms energy: -157.136293 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -638.624620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.624620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.624620 (E_RNA) where: Base-Base interactions energy: -360.965 where: short stacking energy: -152.802 Base-Backbone interact. energy: -0.006 local terms energy: -169.653752 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -624.015056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.015056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.015056 (E_RNA) where: Base-Base interactions energy: -366.659 where: short stacking energy: -134.742 Base-Backbone interact. energy: -0.233 local terms energy: -149.123008 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -614.321025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.321025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.321025 (E_RNA) where: Base-Base interactions energy: -364.996 where: short stacking energy: -140.573 Base-Backbone interact. energy: -0.450 local terms energy: -141.116372 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -585.558504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.558504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.558504 (E_RNA) where: Base-Base interactions energy: -343.164 where: short stacking energy: -147.975 Base-Backbone interact. energy: -0.019 local terms energy: -134.624295 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -552.005109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.005109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.005109 (E_RNA) where: Base-Base interactions energy: -316.124 where: short stacking energy: -126.179 Base-Backbone interact. energy: 0.166 local terms energy: -128.047359 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -513.805655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.805655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.005655 (E_RNA) where: Base-Base interactions energy: -284.481 where: short stacking energy: -111.308 Base-Backbone interact. energy: -0.128 local terms energy: -129.651386 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -505.620109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.620109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.220109 (E_RNA) where: Base-Base interactions energy: -284.196 where: short stacking energy: -100.606 Base-Backbone interact. energy: -0.476 local terms energy: -116.547753 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -643.749557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.749557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.349557 (E_RNA) where: Base-Base interactions energy: -384.044 where: short stacking energy: -151.003 Base-Backbone interact. energy: -0.378 local terms energy: -156.360070 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -645.812633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.812633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.612633 (E_RNA) where: Base-Base interactions energy: -372.676 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.325 local terms energy: -166.611501 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -644.973437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.973437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.773437 (E_RNA) where: Base-Base interactions energy: -379.985 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.136 local terms energy: -158.652782 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -630.963955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.963955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.963955 (E_RNA) where: Base-Base interactions energy: -369.442 where: short stacking energy: -146.907 Base-Backbone interact. energy: -0.002 local terms energy: -156.174202 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.654 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -607.440845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.440845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.440845 (E_RNA) where: Base-Base interactions energy: -360.496 where: short stacking energy: -128.532 Base-Backbone interact. energy: -0.154 local terms energy: -138.791567 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -595.370472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.370472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.770472 (E_RNA) where: Base-Base interactions energy: -360.127 where: short stacking energy: -137.070 Base-Backbone interact. energy: -0.595 local terms energy: -132.048904 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: -102.600 (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: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -593.972545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.972545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.972545 (E_RNA) where: Base-Base interactions energy: -343.585 where: short stacking energy: -145.062 Base-Backbone interact. energy: -0.001 local terms energy: -143.361227 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -518.270585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.270585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.070585 (E_RNA) where: Base-Base interactions energy: -282.830 where: short stacking energy: -109.989 Base-Backbone interact. energy: 0.127 local terms energy: -129.367703 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -526.831684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.831684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.031684 (E_RNA) where: Base-Base interactions energy: -298.272 where: short stacking energy: -108.774 Base-Backbone interact. energy: -1.153 local terms energy: -126.606456 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: -100.800 (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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -488.653652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.653652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.453652 (E_RNA) where: Base-Base interactions energy: -276.756 where: short stacking energy: -103.009 Base-Backbone interact. energy: -0.329 local terms energy: -114.368982 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -652.596875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.596875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.596875 (E_RNA) where: Base-Base interactions energy: -380.610 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.038 local terms energy: -163.948252 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: -108.000 (S_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: 395 Temperature: 0.950000 Total energy: -652.316953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.316953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.316953 (E_RNA) where: Base-Base interactions energy: -379.684 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.008 local terms energy: -166.857736 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -636.596407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.596407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.596407 (E_RNA) where: Base-Base interactions energy: -368.878 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.190 local terms energy: -159.527716 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -622.368296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.368296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.768296 (E_RNA) where: Base-Base interactions energy: -359.642 where: short stacking energy: -147.907 Base-Backbone interact. energy: -0.210 local terms energy: -159.916247 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -618.382811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.382811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.382811 (E_RNA) where: Base-Base interactions energy: -361.741 where: short stacking energy: -154.601 Base-Backbone interact. energy: -0.001 local terms energy: -148.640945 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -616.690942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.690942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.290942 (E_RNA) where: Base-Base interactions energy: -353.336 where: short stacking energy: -146.629 Base-Backbone interact. energy: -0.036 local terms energy: -158.918798 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -592.347554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.347554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.547554 (E_RNA) where: Base-Base interactions energy: -350.927 where: short stacking energy: -137.792 Base-Backbone interact. energy: -0.480 local terms energy: -140.140796 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -521.349726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.349726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.749726 (E_RNA) where: Base-Base interactions energy: -299.263 where: short stacking energy: -122.932 Base-Backbone interact. energy: 0.336 local terms energy: -119.823103 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -492.986787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.986787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.386787 (E_RNA) where: Base-Base interactions energy: -278.325 where: short stacking energy: -107.785 Base-Backbone interact. energy: 1.611 local terms energy: -113.994923 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -520.220035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.220035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.420035 (E_RNA) where: Base-Base interactions energy: -282.898 where: short stacking energy: -117.365 Base-Backbone interact. energy: -0.231 local terms energy: -136.291375 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -654.890838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.890838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.890838 (E_RNA) where: Base-Base interactions energy: -378.388 where: short stacking energy: -155.771 Base-Backbone interact. energy: -1.107 local terms energy: -170.558353 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -640.984901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.984901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.784901 (E_RNA) where: Base-Base interactions energy: -375.219 where: short stacking energy: -146.390 Base-Backbone interact. energy: -0.071 local terms energy: -159.495154 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: -106.200 (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: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -632.591525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.591525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.191525 (E_RNA) where: Base-Base interactions energy: -363.450 where: short stacking energy: -150.823 Base-Backbone interact. energy: -0.176 local terms energy: -164.564723 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -633.142797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.142797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.142797 (E_RNA) where: Base-Base interactions energy: -374.760 where: short stacking energy: -142.482 Base-Backbone interact. energy: 0.554 local terms energy: -150.937181 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -625.755868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.755868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.555868 (E_RNA) where: Base-Base interactions energy: -366.069 where: short stacking energy: -148.813 Base-Backbone interact. energy: 0.397 local terms energy: -153.884438 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -605.446048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.446048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.446048 (E_RNA) where: Base-Base interactions energy: -359.850 where: short stacking energy: -147.979 Base-Backbone interact. energy: -0.023 local terms energy: -146.572955 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -614.455679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.455679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.055679 (E_RNA) where: Base-Base interactions energy: -354.390 where: short stacking energy: -151.397 Base-Backbone interact. energy: -0.824 local terms energy: -154.842031 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -532.172596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.172596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.172596 (E_RNA) where: Base-Base interactions energy: -302.391 where: short stacking energy: -116.222 Base-Backbone interact. energy: -0.085 local terms energy: -121.696607 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -514.321761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.321761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.321761 (E_RNA) where: Base-Base interactions energy: -286.990 where: short stacking energy: -110.400 Base-Backbone interact. energy: -0.287 local terms energy: -128.044740 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -511.967650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.967650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.567650 (E_RNA) where: Base-Base interactions energy: -287.483 where: short stacking energy: -117.820 Base-Backbone interact. energy: -0.425 local terms energy: -129.108012 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -651.805258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.805258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.605258 (E_RNA) where: Base-Base interactions energy: -376.608 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.249 local terms energy: -168.747885 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -648.399644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.399644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.199644 (E_RNA) where: Base-Base interactions energy: -377.205 where: short stacking energy: -142.728 Base-Backbone interact. energy: -0.080 local terms energy: -164.915358 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: -106.200 (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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -634.797408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.797408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.197408 (E_RNA) where: Base-Base interactions energy: -377.209 where: short stacking energy: -155.232 Base-Backbone interact. energy: -0.716 local terms energy: -154.272106 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -638.319638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.319638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.919638 (E_RNA) where: Base-Base interactions energy: -375.989 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.238 local terms energy: -157.692569 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: -104.400 (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: 397 Temperature: 1.100000 Total energy: -634.501319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.501319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.101319 (E_RNA) where: Base-Base interactions energy: -374.919 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.326 local terms energy: -154.857102 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -595.290574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.290574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.290574 (E_RNA) where: Base-Base interactions energy: -348.007 where: short stacking energy: -144.017 Base-Backbone interact. energy: -0.056 local terms energy: -139.227521 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -599.624923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.624923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.624923 (E_RNA) where: Base-Base interactions energy: -362.157 where: short stacking energy: -143.658 Base-Backbone interact. energy: -0.136 local terms energy: -129.332364 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -555.808087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.808087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.208087 (E_RNA) where: Base-Base interactions energy: -321.052 where: short stacking energy: -119.139 Base-Backbone interact. energy: 0.686 local terms energy: -132.841421 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -524.793991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.793991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.793991 (E_RNA) where: Base-Base interactions energy: -299.937 where: short stacking energy: -117.062 Base-Backbone interact. energy: -0.384 local terms energy: -116.473731 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -521.075156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.075156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.075156 (E_RNA) where: Base-Base interactions energy: -306.183 where: short stacking energy: -110.941 Base-Backbone interact. energy: -1.137 local terms energy: -114.893642 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -656.406106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.406106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.406106 (E_RNA) where: Base-Base interactions energy: -385.154 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.006 local terms energy: -163.245787 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: -108.000 (S_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: 398 Temperature: 0.950000 Total energy: -646.594513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.594513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.594513 (E_RNA) where: Base-Base interactions energy: -377.966 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.244 local terms energy: -160.384102 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -645.628651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.628651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.428651 (E_RNA) where: Base-Base interactions energy: -376.102 where: short stacking energy: -158.472 Base-Backbone interact. energy: -0.211 local terms energy: -163.115420 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: -106.200 (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: 398 Temperature: 1.050000 Total energy: -623.960166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.960166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.960166 (E_RNA) where: Base-Base interactions energy: -359.549 where: short stacking energy: -145.480 Base-Backbone interact. energy: -0.596 local terms energy: -155.815372 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -608.107347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.107347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.507347 (E_RNA) where: Base-Base interactions energy: -345.643 where: short stacking energy: -133.402 Base-Backbone interact. energy: -0.063 local terms energy: -159.800810 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -617.591700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.591700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.191700 (E_RNA) where: Base-Base interactions energy: -354.325 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.335 local terms energy: -158.531658 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -615.999719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.999719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.999719 (E_RNA) where: Base-Base interactions energy: -357.633 where: short stacking energy: -145.942 Base-Backbone interact. energy: -0.004 local terms energy: -150.941962 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -531.458999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.458999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.458999 (E_RNA) where: Base-Base interactions energy: -300.364 where: short stacking energy: -122.079 Base-Backbone interact. energy: -0.087 local terms energy: -132.008468 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -511.286917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.286917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.286917 (E_RNA) where: Base-Base interactions energy: -297.423 where: short stacking energy: -105.952 Base-Backbone interact. energy: 2.158 local terms energy: -118.296515 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -513.040367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.040367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.040367 (E_RNA) where: Base-Base interactions energy: -291.626 where: short stacking energy: -110.155 Base-Backbone interact. energy: -0.123 local terms energy: -113.291328 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -24.737 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -651.829000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.829000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.829000 (E_RNA) where: Base-Base interactions energy: -374.377 where: short stacking energy: -151.930 Base-Backbone interact. energy: -0.012 local terms energy: -169.439699 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -649.197028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.197028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.197028 (E_RNA) where: Base-Base interactions energy: -382.692 where: short stacking energy: -157.120 Base-Backbone interact. energy: -0.489 local terms energy: -158.016029 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -631.952299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.952299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.952299 (E_RNA) where: Base-Base interactions energy: -369.552 where: short stacking energy: -143.373 Base-Backbone interact. energy: -0.590 local terms energy: -153.810628 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: -108.000 (S_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: 399 Temperature: 1.050000 Total energy: -613.676122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.676122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.676122 (E_RNA) where: Base-Base interactions energy: -362.716 where: short stacking energy: -150.173 Base-Backbone interact. energy: -0.520 local terms energy: -142.439175 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -617.805601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.805601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.205601 (E_RNA) where: Base-Base interactions energy: -360.997 where: short stacking energy: -143.952 Base-Backbone interact. energy: -0.152 local terms energy: -154.144955 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -607.540563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.540563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.140563 (E_RNA) where: Base-Base interactions energy: -356.249 where: short stacking energy: -152.124 Base-Backbone interact. energy: -0.159 local terms energy: -147.708884 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -602.966721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.966721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.566721 (E_RNA) where: Base-Base interactions energy: -347.761 where: short stacking energy: -154.983 Base-Backbone interact. energy: 0.746 local terms energy: -151.552192 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -506.402935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.402935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.802935 (E_RNA) where: Base-Base interactions energy: -297.120 where: short stacking energy: -117.929 Base-Backbone interact. energy: -1.389 local terms energy: -105.294241 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -511.114586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.114586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.514586 (E_RNA) where: Base-Base interactions energy: -290.114 where: short stacking energy: -110.944 Base-Backbone interact. energy: 0.126 local terms energy: -118.526756 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -500.855910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.855910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.655910 (E_RNA) where: Base-Base interactions energy: -280.635 where: short stacking energy: -106.117 Base-Backbone interact. energy: -0.214 local terms energy: -113.807740 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -649.025970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.025970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.025970 (E_RNA) where: Base-Base interactions energy: -380.262 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.005 local terms energy: -160.994551 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -648.692633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.692633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.692633 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.293 local terms energy: -157.606337 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -625.150456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.150456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.150456 (E_RNA) where: Base-Base interactions energy: -363.242 where: short stacking energy: -139.949 Base-Backbone interact. energy: -0.144 local terms energy: -153.764828 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: -108.000 (S_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: 400 Temperature: 1.050000 Total energy: -636.211886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.211886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.211886 (E_RNA) where: Base-Base interactions energy: -373.835 where: short stacking energy: -146.553 Base-Backbone interact. energy: 0.598 local terms energy: -154.974361 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -617.344417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.344417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.344417 (E_RNA) where: Base-Base interactions energy: -363.266 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.035 local terms energy: -146.042910 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -608.934646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.934646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.734646 (E_RNA) where: Base-Base interactions energy: -354.033 where: short stacking energy: -136.565 Base-Backbone interact. energy: -0.503 local terms energy: -148.198966 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -595.363656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.363656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.363656 (E_RNA) where: Base-Base interactions energy: -360.727 where: short stacking energy: -144.095 Base-Backbone interact. energy: -0.131 local terms energy: -126.505637 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -530.743353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.743353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.743353 (E_RNA) where: Base-Base interactions energy: -301.531 where: short stacking energy: -112.551 Base-Backbone interact. energy: 2.206 local terms energy: -132.418584 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -518.853198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.853198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.453198 (E_RNA) where: Base-Base interactions energy: -296.643 where: short stacking energy: -117.375 Base-Backbone interact. energy: 0.474 local terms energy: -118.283735 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -494.793393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.793393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.993393 (E_RNA) where: Base-Base interactions energy: -288.232 where: short stacking energy: -114.359 Base-Backbone interact. energy: -0.162 local terms energy: -105.599317 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -642.077359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.077359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.677359 (E_RNA) where: Base-Base interactions energy: -383.370 where: short stacking energy: -149.972 Base-Backbone interact. energy: -0.029 local terms energy: -154.279067 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -635.374073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.374073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.374073 (E_RNA) where: Base-Base interactions energy: -375.642 where: short stacking energy: -152.962 Base-Backbone interact. energy: -0.316 local terms energy: -151.415412 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -637.761875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.761875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.361875 (E_RNA) where: Base-Base interactions energy: -374.504 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.566 local terms energy: -158.291227 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -629.841073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.841073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.841073 (E_RNA) where: Base-Base interactions energy: -379.656 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.624 local terms energy: -141.560379 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -609.516905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.516905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.716905 (E_RNA) where: Base-Base interactions energy: -355.519 where: short stacking energy: -151.612 Base-Backbone interact. energy: -0.107 local terms energy: -153.090916 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -611.094419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.094419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.094419 (E_RNA) where: Base-Base interactions energy: -361.734 where: short stacking energy: -149.788 Base-Backbone interact. energy: -0.167 local terms energy: -141.193885 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -585.101192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.101192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.301192 (E_RNA) where: Base-Base interactions energy: -353.705 where: short stacking energy: -148.863 Base-Backbone interact. energy: -0.360 local terms energy: -130.236068 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -546.575985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.575985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.175985 (E_RNA) where: Base-Base interactions energy: -312.529 where: short stacking energy: -125.909 Base-Backbone interact. energy: -0.741 local terms energy: -128.906193 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -524.265722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.265722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.465722 (E_RNA) where: Base-Base interactions energy: -293.362 where: short stacking energy: -112.044 Base-Backbone interact. energy: -1.086 local terms energy: -129.017555 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -497.151918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.151918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.151918 (E_RNA) where: Base-Base interactions energy: -287.756 where: short stacking energy: -109.259 Base-Backbone interact. energy: -0.456 local terms energy: -100.939582 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -651.742396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.742396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.742396 (E_RNA) where: Base-Base interactions energy: -387.034 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.054 local terms energy: -157.824485 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -623.176827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.176827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.176827 (E_RNA) where: Base-Base interactions energy: -364.420 where: short stacking energy: -139.303 Base-Backbone interact. energy: -0.473 local terms energy: -150.284462 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -639.020721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.020721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.820721 (E_RNA) where: Base-Base interactions energy: -380.202 where: short stacking energy: -146.472 Base-Backbone interact. energy: 1.230 local terms energy: -153.849448 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -629.145670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.145670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.145670 (E_RNA) where: Base-Base interactions energy: -362.811 where: short stacking energy: -148.356 Base-Backbone interact. energy: -0.006 local terms energy: -158.328102 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -619.693511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.693511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.693511 (E_RNA) where: Base-Base interactions energy: -354.430 where: short stacking energy: -134.277 Base-Backbone interact. energy: -0.093 local terms energy: -157.170283 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -609.358381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.358381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.358381 (E_RNA) where: Base-Base interactions energy: -348.212 where: short stacking energy: -142.516 Base-Backbone interact. energy: 0.381 local terms energy: -153.526956 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -578.577525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.577525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.377525 (E_RNA) where: Base-Base interactions energy: -338.083 where: short stacking energy: -130.644 Base-Backbone interact. energy: -0.328 local terms energy: -133.966013 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -561.542417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.542417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.942417 (E_RNA) where: Base-Base interactions energy: -346.129 where: short stacking energy: -143.574 Base-Backbone interact. energy: -0.209 local terms energy: -112.604935 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -515.664056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.664056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.864056 (E_RNA) where: Base-Base interactions energy: -300.990 where: short stacking energy: -114.475 Base-Backbone interact. energy: -1.075 local terms energy: -112.799063 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: -100.800 (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: 402 Temperature: 1.350000 Total energy: -502.172320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.172320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.972320 (E_RNA) where: Base-Base interactions energy: -281.891 where: short stacking energy: -109.582 Base-Backbone interact. energy: 3.532 local terms energy: -127.634684 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -660.578918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.578918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.578918 (E_RNA) where: Base-Base interactions energy: -389.717 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.005 local terms energy: -162.857028 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -642.829143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.829143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.829143 (E_RNA) where: Base-Base interactions energy: -370.534 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.045 local terms energy: -164.250069 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -632.227251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.227251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.827251 (E_RNA) where: Base-Base interactions energy: -367.138 where: short stacking energy: -157.640 Base-Backbone interact. energy: -0.175 local terms energy: -160.513431 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -636.829396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.829396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.429396 (E_RNA) where: Base-Base interactions energy: -374.326 where: short stacking energy: -155.397 Base-Backbone interact. energy: -0.013 local terms energy: -159.730442 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -622.361433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.361433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.361433 (E_RNA) where: Base-Base interactions energy: -360.280 where: short stacking energy: -145.253 Base-Backbone interact. energy: -0.066 local terms energy: -154.015921 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -594.416667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.416667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.416667 (E_RNA) where: Base-Base interactions energy: -351.367 where: short stacking energy: -142.089 Base-Backbone interact. energy: -0.028 local terms energy: -144.174108 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -598.073336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.073336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.873336 (E_RNA) where: Base-Base interactions energy: -345.323 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.049 local terms energy: -146.501219 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -519.385133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.385133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.985133 (E_RNA) where: Base-Base interactions energy: -298.818 where: short stacking energy: -108.946 Base-Backbone interact. energy: 0.692 local terms energy: -116.858780 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -503.855549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.855549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.055549 (E_RNA) where: Base-Base interactions energy: -295.805 where: short stacking energy: -115.045 Base-Backbone interact. energy: -0.772 local terms energy: -106.478409 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: -100.800 (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: 403 Temperature: 1.350000 Total energy: -499.816019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.816019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.016019 (E_RNA) where: Base-Base interactions energy: -271.243 where: short stacking energy: -109.672 Base-Backbone interact. energy: -0.404 local terms energy: -127.368357 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: -100.800 (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: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -646.125007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.125007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.925007 (E_RNA) where: Base-Base interactions energy: -384.723 where: short stacking energy: -151.992 Base-Backbone interact. energy: -0.273 local terms energy: -155.987499 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -640.957952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.957952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.957952 (E_RNA) where: Base-Base interactions energy: -371.595 where: short stacking energy: -151.012 Base-Backbone interact. energy: -0.172 local terms energy: -161.190396 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -640.748168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.748168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.348168 (E_RNA) where: Base-Base interactions energy: -374.551 where: short stacking energy: -149.797 Base-Backbone interact. energy: -0.001 local terms energy: -161.796159 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -629.596496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.596496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.596496 (E_RNA) where: Base-Base interactions energy: -366.391 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.182 local terms energy: -155.024382 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -606.283012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.283012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.283012 (E_RNA) where: Base-Base interactions energy: -347.428 where: short stacking energy: -137.486 Base-Backbone interact. energy: -0.563 local terms energy: -150.291952 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -613.665569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.665569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.865569 (E_RNA) where: Base-Base interactions energy: -356.827 where: short stacking energy: -140.636 Base-Backbone interact. energy: -0.092 local terms energy: -155.946897 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -612.356624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.356624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.156624 (E_RNA) where: Base-Base interactions energy: -365.880 where: short stacking energy: -140.305 Base-Backbone interact. energy: -0.032 local terms energy: -140.244537 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -522.266099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.266099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.066099 (E_RNA) where: Base-Base interactions energy: -289.381 where: short stacking energy: -105.643 Base-Backbone interact. energy: -0.082 local terms energy: -126.603376 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -517.716131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.716131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.716131 (E_RNA) where: Base-Base interactions energy: -285.766 where: short stacking energy: -105.114 Base-Backbone interact. energy: -0.799 local terms energy: -132.151232 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -494.097868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.097868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.897868 (E_RNA) where: Base-Base interactions energy: -274.208 where: short stacking energy: -103.461 Base-Backbone interact. energy: -0.697 local terms energy: -121.992406 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -646.884135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.884135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.684135 (E_RNA) where: Base-Base interactions energy: -386.501 where: short stacking energy: -151.525 Base-Backbone interact. energy: -0.208 local terms energy: -155.343133 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -647.832020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.832020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.632020 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.577 local terms energy: -165.155719 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -636.005879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.005879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.205879 (E_RNA) where: Base-Base interactions energy: -377.515 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.004 local terms energy: -157.687286 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -632.495764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.495764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.495764 (E_RNA) where: Base-Base interactions energy: -379.203 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.407 local terms energy: -144.885990 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -608.282528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.282528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.082528 (E_RNA) where: Base-Base interactions energy: -346.222 where: short stacking energy: -142.773 Base-Backbone interact. energy: -0.249 local terms energy: -155.611060 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -620.782862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.782862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.782862 (E_RNA) where: Base-Base interactions energy: -364.134 where: short stacking energy: -152.848 Base-Backbone interact. energy: 0.828 local terms energy: -149.476643 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -596.226209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.226209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.626209 (E_RNA) where: Base-Base interactions energy: -346.564 where: short stacking energy: -142.376 Base-Backbone interact. energy: -0.040 local terms energy: -147.021718 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -538.936016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.936016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.736016 (E_RNA) where: Base-Base interactions energy: -317.580 where: short stacking energy: -119.512 Base-Backbone interact. energy: 1.398 local terms energy: -116.554227 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -507.934453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.934453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.534453 (E_RNA) where: Base-Base interactions energy: -281.904 where: short stacking energy: -116.552 Base-Backbone interact. energy: -0.266 local terms energy: -130.364552 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -33.912 Dist. restrs. and SS energy: -95.400 (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: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -481.019402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.019402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.019402 (E_RNA) where: Base-Base interactions energy: -265.346 where: short stacking energy: -94.488 Base-Backbone interact. energy: -0.421 local terms energy: -116.252301 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -657.042734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.042734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.842734 (E_RNA) where: Base-Base interactions energy: -381.632 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.009 local terms energy: -169.202115 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -636.779894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.779894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.579894 (E_RNA) where: Base-Base interactions energy: -377.497 where: short stacking energy: -149.183 Base-Backbone interact. energy: 0.892 local terms energy: -153.974769 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: -106.200 (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: 406 Temperature: 1.000000 Total energy: -628.442301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.442301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.442301 (E_RNA) where: Base-Base interactions energy: -369.707 where: short stacking energy: -153.597 Base-Backbone interact. energy: -0.414 local terms energy: -150.321350 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: -108.000 (S_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: 406 Temperature: 1.050000 Total energy: -628.197775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.197775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.197775 (E_RNA) where: Base-Base interactions energy: -369.667 where: short stacking energy: -154.282 Base-Backbone interact. energy: -0.008 local terms energy: -150.522755 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -612.947201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.947201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.947201 (E_RNA) where: Base-Base interactions energy: -359.562 where: short stacking energy: -144.565 Base-Backbone interact. energy: 0.886 local terms energy: -146.271018 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -597.525920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.525920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.525920 (E_RNA) where: Base-Base interactions energy: -346.831 where: short stacking energy: -142.062 Base-Backbone interact. energy: -0.007 local terms energy: -142.688363 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -602.659008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.659008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.059008 (E_RNA) where: Base-Base interactions energy: -352.359 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.003 local terms energy: -147.697562 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -539.062710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.062710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.262710 (E_RNA) where: Base-Base interactions energy: -292.951 where: short stacking energy: -119.199 Base-Backbone interact. energy: -0.023 local terms energy: -145.289232 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -524.458703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.458703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.658703 (E_RNA) where: Base-Base interactions energy: -300.705 where: short stacking energy: -121.122 Base-Backbone interact. energy: -0.576 local terms energy: -122.377607 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -507.163714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.163714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.363714 (E_RNA) where: Base-Base interactions energy: -287.270 where: short stacking energy: -111.749 Base-Backbone interact. energy: -0.930 local terms energy: -118.164160 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -657.002639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.002639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.002639 (E_RNA) where: Base-Base interactions energy: -394.810 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.002 local terms energy: -154.189855 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: -108.000 (S_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: 407 Temperature: 0.950000 Total energy: -632.647562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.647562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.847562 (E_RNA) where: Base-Base interactions energy: -368.842 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.487 local terms energy: -162.836754 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -628.785357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.785357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.585357 (E_RNA) where: Base-Base interactions energy: -371.387 where: short stacking energy: -146.810 Base-Backbone interact. energy: -0.022 local terms energy: -151.176278 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -625.441563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.441563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.441563 (E_RNA) where: Base-Base interactions energy: -369.780 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.240 local terms energy: -147.421564 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -629.227916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.227916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.227916 (E_RNA) where: Base-Base interactions energy: -354.910 where: short stacking energy: -145.058 Base-Backbone interact. energy: 0.167 local terms energy: -166.484454 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -600.559702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.559702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.959702 (E_RNA) where: Base-Base interactions energy: -343.972 where: short stacking energy: -139.778 Base-Backbone interact. energy: 1.700 local terms energy: -155.687108 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -580.199263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.199263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.199263 (E_RNA) where: Base-Base interactions energy: -335.684 where: short stacking energy: -139.364 Base-Backbone interact. energy: -0.043 local terms energy: -136.472320 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -551.979501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.979501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.379501 (E_RNA) where: Base-Base interactions energy: -334.596 where: short stacking energy: -133.674 Base-Backbone interact. energy: 0.576 local terms energy: -115.358820 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -517.052415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.052415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.252415 (E_RNA) where: Base-Base interactions energy: -302.413 where: short stacking energy: -112.344 Base-Backbone interact. energy: -0.594 local terms energy: -113.244991 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -497.987828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.987828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.787828 (E_RNA) where: Base-Base interactions energy: -277.808 where: short stacking energy: -103.587 Base-Backbone interact. energy: -1.118 local terms energy: -112.862183 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -651.185510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.185510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.785510 (E_RNA) where: Base-Base interactions energy: -385.184 where: short stacking energy: -156.607 Base-Backbone interact. energy: 0.124 local terms energy: -161.725072 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -644.887236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.887236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.887236 (E_RNA) where: Base-Base interactions energy: -375.682 where: short stacking energy: -157.167 Base-Backbone interact. energy: 0.254 local terms energy: -161.460032 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -636.667977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.667977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.267977 (E_RNA) where: Base-Base interactions energy: -371.484 where: short stacking energy: -153.135 Base-Backbone interact. energy: -0.007 local terms energy: -160.777050 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -628.925397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.925397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.725397 (E_RNA) where: Base-Base interactions energy: -361.281 where: short stacking energy: -139.775 Base-Backbone interact. energy: -0.321 local terms energy: -161.123536 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -625.383938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.383938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.783938 (E_RNA) where: Base-Base interactions energy: -366.348 where: short stacking energy: -145.338 Base-Backbone interact. energy: -0.005 local terms energy: -156.430991 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -600.275814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.275814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.875814 (E_RNA) where: Base-Base interactions energy: -362.696 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.028 local terms energy: -133.152604 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -573.198983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.198983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.798983 (E_RNA) where: Base-Base interactions energy: -322.725 where: short stacking energy: -133.328 Base-Backbone interact. energy: -0.009 local terms energy: -146.064859 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -543.427788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.427788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.027788 (E_RNA) where: Base-Base interactions energy: -310.134 where: short stacking energy: -111.180 Base-Backbone interact. energy: 1.207 local terms energy: -130.101377 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -30.212 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -520.085939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.085939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.885939 (E_RNA) where: Base-Base interactions energy: -292.214 where: short stacking energy: -109.005 Base-Backbone interact. energy: -1.000 local terms energy: -129.671730 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -505.170736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.170736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.570736 (E_RNA) where: Base-Base interactions energy: -291.613 where: short stacking energy: -113.070 Base-Backbone interact. energy: -1.510 local terms energy: -109.448000 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -637.761286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.761286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.761286 (E_RNA) where: Base-Base interactions energy: -371.752 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.108 local terms energy: -157.948882 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -638.365112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.365112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.365112 (E_RNA) where: Base-Base interactions energy: -371.444 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.028 local terms energy: -158.893587 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -639.977416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.977416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.577416 (E_RNA) where: Base-Base interactions energy: -365.046 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.002 local terms energy: -170.529272 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -637.570325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.570325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.170325 (E_RNA) where: Base-Base interactions energy: -375.943 where: short stacking energy: -140.285 Base-Backbone interact. energy: -0.080 local terms energy: -157.147378 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -615.792797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.792797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.592797 (E_RNA) where: Base-Base interactions energy: -357.512 where: short stacking energy: -140.311 Base-Backbone interact. energy: -0.332 local terms energy: -151.748227 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -561.371353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.371353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.171353 (E_RNA) where: Base-Base interactions energy: -313.586 where: short stacking energy: -134.105 Base-Backbone interact. energy: -0.639 local terms energy: -140.946011 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: -106.200 (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: 409 Temperature: 1.200000 Total energy: -597.026404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.026404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.026404 (E_RNA) where: Base-Base interactions energy: -354.128 where: short stacking energy: -139.516 Base-Backbone interact. energy: -0.035 local terms energy: -134.863679 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -571.022036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.022036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.622036 (E_RNA) where: Base-Base interactions energy: -322.062 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.119 local terms energy: -144.441444 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -507.455119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.455119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.255119 (E_RNA) where: Base-Base interactions energy: -288.695 where: short stacking energy: -100.008 Base-Backbone interact. energy: -0.974 local terms energy: -111.953832 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -515.615444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.615444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.815444 (E_RNA) where: Base-Base interactions energy: -294.219 where: short stacking energy: -112.735 Base-Backbone interact. energy: 1.562 local terms energy: -122.158112 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: -100.800 (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: 410 Temperature: 0.900000 Total energy: -646.740940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.740940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.740940 (E_RNA) where: Base-Base interactions energy: -380.274 where: short stacking energy: -157.960 Base-Backbone interact. energy: 0.939 local terms energy: -159.405824 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -655.031892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.031892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.231892 (E_RNA) where: Base-Base interactions energy: -391.593 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.368 local terms energy: -162.270808 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -630.085883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.085883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.085883 (E_RNA) where: Base-Base interactions energy: -371.104 where: short stacking energy: -151.968 Base-Backbone interact. energy: -0.093 local terms energy: -150.888837 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: -108.000 (S_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: 410 Temperature: 1.050000 Total energy: -623.979736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.979736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.779736 (E_RNA) where: Base-Base interactions energy: -352.317 where: short stacking energy: -154.044 Base-Backbone interact. energy: -0.428 local terms energy: -165.034271 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -575.090311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.090311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.490311 (E_RNA) where: Base-Base interactions energy: -333.686 where: short stacking energy: -130.822 Base-Backbone interact. energy: -0.026 local terms energy: -138.778791 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: -102.600 (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: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -601.078995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.078995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.678995 (E_RNA) where: Base-Base interactions energy: -352.353 where: short stacking energy: -128.772 Base-Backbone interact. energy: 1.243 local terms energy: -145.568860 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: -104.400 (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: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -595.658532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.658532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.858532 (E_RNA) where: Base-Base interactions energy: -357.429 where: short stacking energy: -144.035 Base-Backbone interact. energy: -0.470 local terms energy: -136.960022 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -567.929061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.929061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.729061 (E_RNA) where: Base-Base interactions energy: -338.038 where: short stacking energy: -136.969 Base-Backbone interact. energy: -0.617 local terms energy: -123.073851 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -529.651067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.651067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.051067 (E_RNA) where: Base-Base interactions energy: -309.735 where: short stacking energy: -115.919 Base-Backbone interact. energy: 4.853 local terms energy: -122.169832 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -486.203473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.203473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.203473 (E_RNA) where: Base-Base interactions energy: -276.554 where: short stacking energy: -101.604 Base-Backbone interact. energy: -0.800 local terms energy: -113.099447 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -650.973757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.973757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.773757 (E_RNA) where: Base-Base interactions energy: -381.740 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.134 local terms energy: -163.577890 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -649.676836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.676836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.476836 (E_RNA) where: Base-Base interactions energy: -383.176 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.003 local terms energy: -160.297881 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -633.644589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.644589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.644589 (E_RNA) where: Base-Base interactions energy: -365.948 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.197 local terms energy: -159.498795 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: -108.000 (S_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: 411 Temperature: 1.050000 Total energy: -632.455795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.455795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.255795 (E_RNA) where: Base-Base interactions energy: -382.051 where: short stacking energy: -151.790 Base-Backbone interact. energy: -0.320 local terms energy: -144.928821 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -584.791041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.791041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.391041 (E_RNA) where: Base-Base interactions energy: -335.514 where: short stacking energy: -128.432 Base-Backbone interact. energy: -0.053 local terms energy: -144.823163 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -608.491287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.491287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.891287 (E_RNA) where: Base-Base interactions energy: -360.372 where: short stacking energy: -144.698 Base-Backbone interact. energy: -0.591 local terms energy: -144.928569 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: -102.600 (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: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -602.774646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.774646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.774646 (E_RNA) where: Base-Base interactions energy: -353.276 where: short stacking energy: -137.204 Base-Backbone interact. energy: -0.261 local terms energy: -141.237502 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -562.967392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.967392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.567392 (E_RNA) where: Base-Base interactions energy: -336.632 where: short stacking energy: -131.788 Base-Backbone interact. energy: 5.811 local terms energy: -127.746611 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -508.143119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.143119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.343119 (E_RNA) where: Base-Base interactions energy: -299.944 where: short stacking energy: -118.101 Base-Backbone interact. energy: 1.056 local terms energy: -108.455551 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: -100.800 (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: 411 Temperature: 1.350000 Total energy: -493.621787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.621787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.421787 (E_RNA) where: Base-Base interactions energy: -285.504 where: short stacking energy: -105.923 Base-Backbone interact. energy: -0.466 local terms energy: -110.451822 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -660.342228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.342228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.342228 (E_RNA) where: Base-Base interactions energy: -382.891 where: short stacking energy: -156.357 Base-Backbone interact. energy: -0.010 local terms energy: -169.441104 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -653.576603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.576603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.576603 (E_RNA) where: Base-Base interactions energy: -379.713 where: short stacking energy: -154.543 Base-Backbone interact. energy: -0.011 local terms energy: -165.852856 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -640.301525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.301525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.101525 (E_RNA) where: Base-Base interactions energy: -375.803 where: short stacking energy: -154.139 Base-Backbone interact. energy: -0.018 local terms energy: -158.280417 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -634.934484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.934484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.934484 (E_RNA) where: Base-Base interactions energy: -361.408 where: short stacking energy: -148.612 Base-Backbone interact. energy: -0.083 local terms energy: -165.443487 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -589.532308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.532308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.332308 (E_RNA) where: Base-Base interactions energy: -345.348 where: short stacking energy: -141.929 Base-Backbone interact. energy: -0.277 local terms energy: -137.707320 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -600.619190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.619190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.219190 (E_RNA) where: Base-Base interactions energy: -351.512 where: short stacking energy: -137.625 Base-Backbone interact. energy: -0.668 local terms energy: -144.039657 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -605.119219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.119219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.919219 (E_RNA) where: Base-Base interactions energy: -369.071 where: short stacking energy: -139.952 Base-Backbone interact. energy: 1.390 local terms energy: -131.238282 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -566.506569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.506569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.306569 (E_RNA) where: Base-Base interactions energy: -321.889 where: short stacking energy: -134.259 Base-Backbone interact. energy: -0.072 local terms energy: -138.344791 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -506.774847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.774847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.774847 (E_RNA) where: Base-Base interactions energy: -284.454 where: short stacking energy: -116.983 Base-Backbone interact. energy: 0.878 local terms energy: -124.198797 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -494.837746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.837746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.037746 (E_RNA) where: Base-Base interactions energy: -274.621 where: short stacking energy: -93.802 Base-Backbone interact. energy: -0.106 local terms energy: -119.310852 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: -100.800 (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: 413 Temperature: 0.900000 Total energy: -657.541458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.541458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.541458 (E_RNA) where: Base-Base interactions energy: -390.515 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.002 local terms energy: -160.809422 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -52.925 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -652.559078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.559078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.559078 (E_RNA) where: Base-Base interactions energy: -377.390 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.002 local terms energy: -167.167312 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -644.881560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.881560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.681560 (E_RNA) where: Base-Base interactions energy: -372.945 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.631 local terms energy: -165.104880 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: -106.200 (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: 413 Temperature: 1.050000 Total energy: -594.917474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.917474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.917474 (E_RNA) where: Base-Base interactions energy: -354.166 where: short stacking energy: -132.969 Base-Backbone interact. energy: 1.246 local terms energy: -133.996840 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -619.453205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.453205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.853205 (E_RNA) where: Base-Base interactions energy: -358.869 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.166 local terms energy: -157.817901 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: -102.600 (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: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -605.913741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.913741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.913741 (E_RNA) where: Base-Base interactions energy: -358.523 where: short stacking energy: -135.704 Base-Backbone interact. energy: -1.194 local terms energy: -138.197057 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -584.411124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.411124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.011124 (E_RNA) where: Base-Base interactions energy: -350.000 where: short stacking energy: -138.071 Base-Backbone interact. energy: -0.159 local terms energy: -129.852368 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -517.794276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.794276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.594276 (E_RNA) where: Base-Base interactions energy: -294.980 where: short stacking energy: -111.583 Base-Backbone interact. energy: 3.130 local terms energy: -128.744413 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -570.063281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.063281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.663281 (E_RNA) where: Base-Base interactions energy: -317.107 where: short stacking energy: -127.262 Base-Backbone interact. energy: -0.087 local terms energy: -148.469498 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -510.674392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.674392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.474392 (E_RNA) where: Base-Base interactions energy: -285.706 where: short stacking energy: -111.971 Base-Backbone interact. energy: -0.807 local terms energy: -129.571640 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.610 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -651.948412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.948412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.948412 (E_RNA) where: Base-Base interactions energy: -381.412 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.456 local terms energy: -162.080468 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: -108.000 (S_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: 414 Temperature: 0.950000 Total energy: -643.041749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.041749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.041749 (E_RNA) where: Base-Base interactions energy: -377.796 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.239 local terms energy: -157.030398 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -633.983405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.983405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.983405 (E_RNA) where: Base-Base interactions energy: -375.426 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.023 local terms energy: -150.534122 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: -108.000 (S_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: 414 Temperature: 1.050000 Total energy: -607.678648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.678648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.278648 (E_RNA) where: Base-Base interactions energy: -364.670 where: short stacking energy: -144.197 Base-Backbone interact. energy: 1.806 local terms energy: -140.414750 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: -104.400 (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: 414 Temperature: 1.100000 Total energy: -616.917573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.917573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.917573 (E_RNA) where: Base-Base interactions energy: -359.868 where: short stacking energy: -141.410 Base-Backbone interact. energy: 0.006 local terms energy: -149.056504 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -608.321057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.321057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.921057 (E_RNA) where: Base-Base interactions energy: -357.479 where: short stacking energy: -138.748 Base-Backbone interact. energy: -0.070 local terms energy: -146.371669 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: -104.400 (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: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -592.603440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.603440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.203440 (E_RNA) where: Base-Base interactions energy: -346.016 where: short stacking energy: -131.415 Base-Backbone interact. energy: -0.094 local terms energy: -142.191480 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -540.394596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.394596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.794596 (E_RNA) where: Base-Base interactions energy: -306.998 where: short stacking energy: -127.534 Base-Backbone interact. energy: -1.066 local terms energy: -129.731524 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -493.178613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.178613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.978613 (E_RNA) where: Base-Base interactions energy: -273.533 where: short stacking energy: -102.358 Base-Backbone interact. energy: -0.491 local terms energy: -122.249487 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -553.054950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.054950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.654950 (E_RNA) where: Base-Base interactions energy: -314.781 where: short stacking energy: -123.665 Base-Backbone interact. energy: 0.743 local terms energy: -134.616556 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -664.802514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.802514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.802514 (E_RNA) where: Base-Base interactions energy: -388.878 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.160 local terms energy: -167.764817 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -652.307664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.307664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.307664 (E_RNA) where: Base-Base interactions energy: -380.096 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.137 local terms energy: -164.074122 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -641.217014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.217014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.017014 (E_RNA) where: Base-Base interactions energy: -377.478 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.160 local terms energy: -158.413195 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -625.085549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.085549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.885549 (E_RNA) where: Base-Base interactions energy: -362.035 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.002 local terms energy: -157.410680 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -583.382587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.382587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.982587 (E_RNA) where: Base-Base interactions energy: -349.492 where: short stacking energy: -128.055 Base-Backbone interact. energy: -0.305 local terms energy: -129.186279 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -606.168810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.168810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.968810 (E_RNA) where: Base-Base interactions energy: -371.645 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.320 local terms energy: -130.660179 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -592.291138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.291138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.891138 (E_RNA) where: Base-Base interactions energy: -341.024 where: short stacking energy: -137.336 Base-Backbone interact. energy: -0.021 local terms energy: -147.121378 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -540.322966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.322966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.522966 (E_RNA) where: Base-Base interactions energy: -316.368 where: short stacking energy: -117.827 Base-Backbone interact. energy: -0.310 local terms energy: -123.319880 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -527.728350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.728350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.728350 (E_RNA) where: Base-Base interactions energy: -300.985 where: short stacking energy: -121.081 Base-Backbone interact. energy: -0.743 local terms energy: -118.000528 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -551.213683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.213683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.613683 (E_RNA) where: Base-Base interactions energy: -326.796 where: short stacking energy: -123.942 Base-Backbone interact. energy: 0.634 local terms energy: -122.451219 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -653.971170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.971170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.971170 (E_RNA) where: Base-Base interactions energy: -381.318 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.042 local terms energy: -164.611805 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -649.149000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.149000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.949000 (E_RNA) where: Base-Base interactions energy: -381.974 where: short stacking energy: -155.829 Base-Backbone interact. energy: -0.716 local terms energy: -160.259340 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -631.934812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.934812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.734812 (E_RNA) where: Base-Base interactions energy: -364.390 where: short stacking energy: -149.102 Base-Backbone interact. energy: -0.062 local terms energy: -161.283095 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -631.360642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.360642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.160642 (E_RNA) where: Base-Base interactions energy: -364.922 where: short stacking energy: -144.816 Base-Backbone interact. energy: 0.355 local terms energy: -160.593809 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -611.419163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.419163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.619163 (E_RNA) where: Base-Base interactions energy: -360.418 where: short stacking energy: -140.177 Base-Backbone interact. energy: -0.680 local terms energy: -149.694206 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -581.601157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.601157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.601157 (E_RNA) where: Base-Base interactions energy: -338.896 where: short stacking energy: -129.926 Base-Backbone interact. energy: -0.552 local terms energy: -134.152996 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -585.833550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.833550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.233550 (E_RNA) where: Base-Base interactions energy: -350.979 where: short stacking energy: -141.775 Base-Backbone interact. energy: -0.055 local terms energy: -132.200233 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -530.232569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.232569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.232569 (E_RNA) where: Base-Base interactions energy: -297.680 where: short stacking energy: -106.797 Base-Backbone interact. energy: 0.675 local terms energy: -127.442367 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.215 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -553.178060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.178060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.778060 (E_RNA) where: Base-Base interactions energy: -312.815 where: short stacking energy: -124.789 Base-Backbone interact. energy: -0.300 local terms energy: -135.663059 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -520.415910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.415910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.415910 (E_RNA) where: Base-Base interactions energy: -295.103 where: short stacking energy: -114.471 Base-Backbone interact. energy: -0.267 local terms energy: -117.046487 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -649.316331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.316331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.116331 (E_RNA) where: Base-Base interactions energy: -375.262 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.004 local terms energy: -167.850281 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -649.821475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.821475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.821475 (E_RNA) where: Base-Base interactions energy: -383.755 where: short stacking energy: -155.538 Base-Backbone interact. energy: -0.130 local terms energy: -157.936346 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -629.730103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.730103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.330103 (E_RNA) where: Base-Base interactions energy: -370.786 where: short stacking energy: -146.398 Base-Backbone interact. energy: -0.030 local terms energy: -154.514434 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -619.911517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.911517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.911517 (E_RNA) where: Base-Base interactions energy: -359.564 where: short stacking energy: -153.772 Base-Backbone interact. energy: 0.101 local terms energy: -152.448528 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -611.790135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.790135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.990135 (E_RNA) where: Base-Base interactions energy: -363.252 where: short stacking energy: -146.023 Base-Backbone interact. energy: -0.049 local terms energy: -147.689299 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -600.220045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.220045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.220045 (E_RNA) where: Base-Base interactions energy: -350.393 where: short stacking energy: -131.611 Base-Backbone interact. energy: -0.664 local terms energy: -141.163201 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -536.048698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.048698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.848698 (E_RNA) where: Base-Base interactions energy: -307.802 where: short stacking energy: -119.829 Base-Backbone interact. energy: -0.392 local terms energy: -121.654963 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -556.769091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.769091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.369091 (E_RNA) where: Base-Base interactions energy: -315.328 where: short stacking energy: -130.323 Base-Backbone interact. energy: -0.577 local terms energy: -136.463752 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -513.240035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.240035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.640035 (E_RNA) where: Base-Base interactions energy: -297.272 where: short stacking energy: -102.859 Base-Backbone interact. energy: 0.920 local terms energy: -114.287294 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -533.446163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.446163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.046163 (E_RNA) where: Base-Base interactions energy: -294.902 where: short stacking energy: -115.576 Base-Backbone interact. energy: 0.413 local terms energy: -134.557323 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -649.453780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.453780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.453780 (E_RNA) where: Base-Base interactions energy: -374.791 where: short stacking energy: -148.348 Base-Backbone interact. energy: -0.290 local terms energy: -166.373817 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -645.046871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.046871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.846871 (E_RNA) where: Base-Base interactions energy: -373.580 where: short stacking energy: -152.978 Base-Backbone interact. energy: -0.068 local terms energy: -165.198316 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -634.829812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.829812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.029812 (E_RNA) where: Base-Base interactions energy: -381.034 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.414 local terms energy: -152.582582 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -625.388888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.388888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.788888 (E_RNA) where: Base-Base interactions energy: -364.664 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.049 local terms energy: -158.076293 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: -102.600 (S_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: 418 Temperature: 1.100000 Total energy: -614.353437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.353437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.153437 (E_RNA) where: Base-Base interactions energy: -349.855 where: short stacking energy: -134.976 Base-Backbone interact. energy: -0.477 local terms energy: -157.821597 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -608.203226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.203226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.803226 (E_RNA) where: Base-Base interactions energy: -353.459 where: short stacking energy: -143.225 Base-Backbone interact. energy: -0.982 local terms energy: -149.361982 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -574.904067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.904067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.704067 (E_RNA) where: Base-Base interactions energy: -348.136 where: short stacking energy: -128.256 Base-Backbone interact. energy: -0.286 local terms energy: -120.282258 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -529.679462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.679462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.879462 (E_RNA) where: Base-Base interactions energy: -302.768 where: short stacking energy: -113.240 Base-Backbone interact. energy: -0.165 local terms energy: -125.945834 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -527.419722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.419722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.819722 (E_RNA) where: Base-Base interactions energy: -290.069 where: short stacking energy: -106.671 Base-Backbone interact. energy: 2.257 local terms energy: -137.007374 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -518.422410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.422410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.022410 (E_RNA) where: Base-Base interactions energy: -310.119 where: short stacking energy: -118.646 Base-Backbone interact. energy: 0.141 local terms energy: -113.453382 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -658.624081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.624081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.224081 (E_RNA) where: Base-Base interactions energy: -389.289 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.008 local terms energy: -165.932535 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -656.052049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.052049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.052049 (E_RNA) where: Base-Base interactions energy: -388.901 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.060 local terms energy: -159.091157 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -641.334295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.334295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.134295 (E_RNA) where: Base-Base interactions energy: -374.095 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.076 local terms energy: -160.963733 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -627.246938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.246938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.046938 (E_RNA) where: Base-Base interactions energy: -361.128 where: short stacking energy: -151.825 Base-Backbone interact. energy: -0.163 local terms energy: -159.755680 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -604.851962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.851962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.851962 (E_RNA) where: Base-Base interactions energy: -347.710 where: short stacking energy: -137.469 Base-Backbone interact. energy: -0.129 local terms energy: -149.013399 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -607.911459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.911459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.711459 (E_RNA) where: Base-Base interactions energy: -353.190 where: short stacking energy: -137.956 Base-Backbone interact. energy: -0.305 local terms energy: -148.215798 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -581.106782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.106782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.906782 (E_RNA) where: Base-Base interactions energy: -340.088 where: short stacking energy: -145.681 Base-Backbone interact. energy: -0.225 local terms energy: -134.593391 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -533.706779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.706779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.906779 (E_RNA) where: Base-Base interactions energy: -299.800 where: short stacking energy: -113.107 Base-Backbone interact. energy: 0.211 local terms energy: -133.317844 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -504.186899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.186899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.586899 (E_RNA) where: Base-Base interactions energy: -287.793 where: short stacking energy: -109.525 Base-Backbone interact. energy: 1.267 local terms energy: -115.060754 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -509.683940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.683940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.683940 (E_RNA) where: Base-Base interactions energy: -289.084 where: short stacking energy: -108.145 Base-Backbone interact. energy: 0.313 local terms energy: -122.035515 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -651.870123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.870123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.870123 (E_RNA) where: Base-Base interactions energy: -381.869 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.694 local terms energy: -161.796229 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -633.903281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.903281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.903281 (E_RNA) where: Base-Base interactions energy: -367.382 where: short stacking energy: -151.223 Base-Backbone interact. energy: -0.003 local terms energy: -158.517928 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -637.182854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.182854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.182854 (E_RNA) where: Base-Base interactions energy: -369.985 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.008 local terms energy: -159.189705 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -631.378006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.378006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.978006 (E_RNA) where: Base-Base interactions energy: -364.528 where: short stacking energy: -145.460 Base-Backbone interact. energy: -0.202 local terms energy: -162.247838 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -610.432251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.432251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.432251 (E_RNA) where: Base-Base interactions energy: -351.781 where: short stacking energy: -142.738 Base-Backbone interact. energy: -0.798 local terms energy: -149.853377 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -613.031116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.031116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.431116 (E_RNA) where: Base-Base interactions energy: -357.619 where: short stacking energy: -141.389 Base-Backbone interact. energy: -0.636 local terms energy: -152.192346 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -551.590921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.590921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.590921 (E_RNA) where: Base-Base interactions energy: -312.753 where: short stacking energy: -131.086 Base-Backbone interact. energy: -0.601 local terms energy: -130.236649 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -30.017 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -521.805422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.805422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.605422 (E_RNA) where: Base-Base interactions energy: -304.383 where: short stacking energy: -114.990 Base-Backbone interact. energy: 0.501 local terms energy: -111.723056 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -495.469842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.469842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.069842 (E_RNA) where: Base-Base interactions energy: -276.062 where: short stacking energy: -99.838 Base-Backbone interact. energy: 0.328 local terms energy: -124.335983 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: -95.400 (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: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -499.266761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.266761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.866761 (E_RNA) where: Base-Base interactions energy: -272.580 where: short stacking energy: -94.288 Base-Backbone interact. energy: 0.768 local terms energy: -123.055347 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -642.534651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.534651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.534651 (E_RNA) where: Base-Base interactions energy: -376.888 where: short stacking energy: -151.911 Base-Backbone interact. energy: -0.577 local terms energy: -157.070066 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -645.185014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.185014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.185014 (E_RNA) where: Base-Base interactions energy: -375.679 where: short stacking energy: -147.950 Base-Backbone interact. energy: -0.932 local terms energy: -160.574087 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -633.181744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.181744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.781744 (E_RNA) where: Base-Base interactions energy: -363.993 where: short stacking energy: -148.796 Base-Backbone interact. energy: -0.006 local terms energy: -164.782014 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -610.969877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.969877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.769877 (E_RNA) where: Base-Base interactions energy: -356.926 where: short stacking energy: -148.571 Base-Backbone interact. energy: -0.002 local terms energy: -147.841631 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -627.802023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.802023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.402023 (E_RNA) where: Base-Base interactions energy: -372.341 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.472 local terms energy: -152.927541 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -603.286659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.286659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.286659 (E_RNA) where: Base-Base interactions energy: -343.628 where: short stacking energy: -148.113 Base-Backbone interact. energy: 0.610 local terms energy: -152.268702 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -556.603494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.603494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.403494 (E_RNA) where: Base-Base interactions energy: -324.786 where: short stacking energy: -132.699 Base-Backbone interact. energy: -0.578 local terms energy: -125.038799 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -515.799837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.799837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.799837 (E_RNA) where: Base-Base interactions energy: -306.196 where: short stacking energy: -119.460 Base-Backbone interact. energy: -1.425 local terms energy: -109.179046 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -545.244888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.244888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.844888 (E_RNA) where: Base-Base interactions energy: -310.420 where: short stacking energy: -122.313 Base-Backbone interact. energy: -0.999 local terms energy: -129.425720 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -517.952032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.952032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.752032 (E_RNA) where: Base-Base interactions energy: -303.687 where: short stacking energy: -115.930 Base-Backbone interact. energy: -0.239 local terms energy: -116.826551 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -655.287816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.287816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.287816 (E_RNA) where: Base-Base interactions energy: -384.888 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.001 local terms energy: -162.398793 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -647.549928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.549928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.749928 (E_RNA) where: Base-Base interactions energy: -382.880 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.003 local terms energy: -167.186492 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -639.879570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.879570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.479570 (E_RNA) where: Base-Base interactions energy: -372.706 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.001 local terms energy: -162.772403 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -641.115542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.115542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.915542 (E_RNA) where: Base-Base interactions energy: -365.156 where: short stacking energy: -148.085 Base-Backbone interact. energy: -0.128 local terms energy: -169.631763 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -600.969478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.969478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.369478 (E_RNA) where: Base-Base interactions energy: -337.131 where: short stacking energy: -139.184 Base-Backbone interact. energy: -1.110 local terms energy: -160.127670 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: -102.600 (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: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -609.873973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.873973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.873973 (E_RNA) where: Base-Base interactions energy: -358.993 where: short stacking energy: -146.534 Base-Backbone interact. energy: -0.298 local terms energy: -143.377135 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -531.145238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.145238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.745238 (E_RNA) where: Base-Base interactions energy: -298.128 where: short stacking energy: -114.801 Base-Backbone interact. energy: 0.290 local terms energy: -128.907321 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -563.610611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.610611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.410611 (E_RNA) where: Base-Base interactions energy: -327.766 where: short stacking energy: -140.858 Base-Backbone interact. energy: -0.498 local terms energy: -129.146303 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -542.063735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.063735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.063735 (E_RNA) where: Base-Base interactions energy: -313.850 where: short stacking energy: -126.882 Base-Backbone interact. energy: -0.328 local terms energy: -119.885732 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: -108.000 (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: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -522.964166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.964166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.764166 (E_RNA) where: Base-Base interactions energy: -304.638 where: short stacking energy: -113.956 Base-Backbone interact. energy: 1.813 local terms energy: -113.939344 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -659.257762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.257762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.057762 (E_RNA) where: Base-Base interactions energy: -389.672 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.048 local terms energy: -163.337522 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -648.242317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.242317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.242317 (E_RNA) where: Base-Base interactions energy: -379.576 where: short stacking energy: -158.906 Base-Backbone interact. energy: 0.480 local terms energy: -161.494838 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -632.370726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.370726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.770726 (E_RNA) where: Base-Base interactions energy: -367.561 where: short stacking energy: -142.771 Base-Backbone interact. energy: -0.587 local terms energy: -161.621976 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -630.767690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.767690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.567690 (E_RNA) where: Base-Base interactions energy: -363.623 where: short stacking energy: -153.152 Base-Backbone interact. energy: -0.045 local terms energy: -160.899346 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -616.686465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.686465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.886465 (E_RNA) where: Base-Base interactions energy: -357.280 where: short stacking energy: -148.740 Base-Backbone interact. energy: 0.162 local terms energy: -158.767575 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -594.493660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.493660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.493660 (E_RNA) where: Base-Base interactions energy: -341.036 where: short stacking energy: -135.832 Base-Backbone interact. energy: -0.047 local terms energy: -145.716880 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -536.418864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.418864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.418864 (E_RNA) where: Base-Base interactions energy: -307.389 where: short stacking energy: -118.730 Base-Backbone interact. energy: -0.520 local terms energy: -129.509530 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -564.660650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.660650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.660650 (E_RNA) where: Base-Base interactions energy: -330.134 where: short stacking energy: -127.109 Base-Backbone interact. energy: 0.527 local terms energy: -127.053957 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -540.333973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.333973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.933973 (E_RNA) where: Base-Base interactions energy: -321.535 where: short stacking energy: -128.276 Base-Backbone interact. energy: -0.166 local terms energy: -114.232575 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -521.989348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.989348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.389348 (E_RNA) where: Base-Base interactions energy: -305.575 where: short stacking energy: -119.620 Base-Backbone interact. energy: 2.398 local terms energy: -116.212016 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -662.177615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.177615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.977615 (E_RNA) where: Base-Base interactions energy: -393.238 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.600 local terms energy: -162.140439 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -644.464459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.464459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.464459 (E_RNA) where: Base-Base interactions energy: -374.332 where: short stacking energy: -150.500 Base-Backbone interact. energy: -0.654 local terms energy: -161.504559 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -630.739758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.739758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.339758 (E_RNA) where: Base-Base interactions energy: -372.861 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.002 local terms energy: -153.476868 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -624.364908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.364908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.164908 (E_RNA) where: Base-Base interactions energy: -368.402 where: short stacking energy: -150.629 Base-Backbone interact. energy: -0.831 local terms energy: -148.931704 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -610.311522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.311522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.311522 (E_RNA) where: Base-Base interactions energy: -358.118 where: short stacking energy: -140.372 Base-Backbone interact. energy: 0.281 local terms energy: -144.776785 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -598.873975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.873975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.873975 (E_RNA) where: Base-Base interactions energy: -345.673 where: short stacking energy: -138.623 Base-Backbone interact. energy: 0.396 local terms energy: -145.964268 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -588.842561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.842561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.842561 (E_RNA) where: Base-Base interactions energy: -340.697 where: short stacking energy: -138.329 Base-Backbone interact. energy: -0.612 local terms energy: -139.533772 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -519.415872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.415872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.615872 (E_RNA) where: Base-Base interactions energy: -295.477 where: short stacking energy: -119.599 Base-Backbone interact. energy: -0.248 local terms energy: -122.891330 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -511.211220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.211220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.611220 (E_RNA) where: Base-Base interactions energy: -290.643 where: short stacking energy: -110.818 Base-Backbone interact. energy: -0.997 local terms energy: -116.971283 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -564.197071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.197071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.797071 (E_RNA) where: Base-Base interactions energy: -326.965 where: short stacking energy: -135.074 Base-Backbone interact. energy: -0.003 local terms energy: -132.828906 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -655.027045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.027045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.627045 (E_RNA) where: Base-Base interactions energy: -384.719 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.679 local terms energy: -165.228780 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -637.882919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.882919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.882919 (E_RNA) where: Base-Base interactions energy: -378.115 where: short stacking energy: -151.058 Base-Backbone interact. energy: -0.037 local terms energy: -151.730254 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -642.627288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.627288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.627288 (E_RNA) where: Base-Base interactions energy: -376.746 where: short stacking energy: -148.060 Base-Backbone interact. energy: -0.175 local terms energy: -157.706807 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: -108.000 (S_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: 425 Temperature: 1.050000 Total energy: -621.343090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.343090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.343090 (E_RNA) where: Base-Base interactions energy: -366.273 where: short stacking energy: -149.244 Base-Backbone interact. energy: 0.602 local terms energy: -148.298040 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -621.047553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.047553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.047553 (E_RNA) where: Base-Base interactions energy: -363.692 where: short stacking energy: -145.858 Base-Backbone interact. energy: -0.009 local terms energy: -149.347026 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -609.560606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.560606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.760606 (E_RNA) where: Base-Base interactions energy: -355.367 where: short stacking energy: -148.920 Base-Backbone interact. energy: 0.345 local terms energy: -153.738667 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -595.519084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.519084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.119084 (E_RNA) where: Base-Base interactions energy: -339.185 where: short stacking energy: -137.558 Base-Backbone interact. energy: 0.231 local terms energy: -152.165725 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -527.434490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.434490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.634490 (E_RNA) where: Base-Base interactions energy: -305.956 where: short stacking energy: -122.211 Base-Backbone interact. energy: -0.277 local terms energy: -120.401254 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -528.120105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.120105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.720105 (E_RNA) where: Base-Base interactions energy: -314.136 where: short stacking energy: -108.847 Base-Backbone interact. energy: 0.919 local terms energy: -110.502950 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -563.711427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.711427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.311427 (E_RNA) where: Base-Base interactions energy: -317.140 where: short stacking energy: -126.750 Base-Backbone interact. energy: 1.121 local terms energy: -143.292329 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -654.648790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.648790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.248790 (E_RNA) where: Base-Base interactions energy: -376.491 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.156 local terms energy: -173.600994 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -635.221816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.221816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.021816 (E_RNA) where: Base-Base interactions energy: -365.821 where: short stacking energy: -143.598 Base-Backbone interact. energy: -0.090 local terms energy: -163.110936 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -639.667762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.667762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.667762 (E_RNA) where: Base-Base interactions energy: -378.228 where: short stacking energy: -147.764 Base-Backbone interact. energy: -0.027 local terms energy: -153.413496 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: -108.000 (S_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: 426 Temperature: 1.050000 Total energy: -632.982144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.982144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.782144 (E_RNA) where: Base-Base interactions energy: -372.933 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.280 local terms energy: -155.226021 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -627.817735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.817735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.817735 (E_RNA) where: Base-Base interactions energy: -367.542 where: short stacking energy: -150.754 Base-Backbone interact. energy: -0.633 local terms energy: -151.643070 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -588.482720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.482720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.882720 (E_RNA) where: Base-Base interactions energy: -349.382 where: short stacking energy: -140.546 Base-Backbone interact. energy: -0.203 local terms energy: -136.298599 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: -102.600 (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: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -576.239158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.239158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.039158 (E_RNA) where: Base-Base interactions energy: -352.976 where: short stacking energy: -139.820 Base-Backbone interact. energy: -0.225 local terms energy: -116.837886 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -510.562228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.562228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.362228 (E_RNA) where: Base-Base interactions energy: -293.320 where: short stacking energy: -102.218 Base-Backbone interact. energy: -0.453 local terms energy: -110.589594 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -577.182302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.182302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.182302 (E_RNA) where: Base-Base interactions energy: -329.899 where: short stacking energy: -128.322 Base-Backbone interact. energy: -0.206 local terms energy: -139.077599 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: -108.000 (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: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -528.561066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.561066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.961066 (E_RNA) where: Base-Base interactions energy: -308.211 where: short stacking energy: -119.326 Base-Backbone interact. energy: 1.100 local terms energy: -118.850351 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -658.270689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.270689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.070689 (E_RNA) where: Base-Base interactions energy: -380.238 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.082 local terms energy: -171.749921 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -640.501531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.501531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.501531 (E_RNA) where: Base-Base interactions energy: -374.737 where: short stacking energy: -140.692 Base-Backbone interact. energy: -0.106 local terms energy: -157.658722 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -631.348654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.348654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.348654 (E_RNA) where: Base-Base interactions energy: -366.333 where: short stacking energy: -149.869 Base-Backbone interact. energy: -0.246 local terms energy: -156.769716 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: -108.000 (S_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: 427 Temperature: 1.050000 Total energy: -620.935643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.935643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.735643 (E_RNA) where: Base-Base interactions energy: -371.777 where: short stacking energy: -150.650 Base-Backbone interact. energy: -0.664 local terms energy: -142.294989 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -618.184850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.184850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.984850 (E_RNA) where: Base-Base interactions energy: -357.939 where: short stacking energy: -143.031 Base-Backbone interact. energy: 0.150 local terms energy: -154.938259 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -565.845619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.845619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.845619 (E_RNA) where: Base-Base interactions energy: -322.377 where: short stacking energy: -132.646 Base-Backbone interact. energy: 2.014 local terms energy: -137.482115 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -577.286705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.286705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.886705 (E_RNA) where: Base-Base interactions energy: -343.221 where: short stacking energy: -131.748 Base-Backbone interact. energy: -0.035 local terms energy: -130.581212 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -577.651232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.651232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.251232 (E_RNA) where: Base-Base interactions energy: -329.203 where: short stacking energy: -138.891 Base-Backbone interact. energy: -0.104 local terms energy: -143.943891 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -518.043154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.043154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.043154 (E_RNA) where: Base-Base interactions energy: -296.205 where: short stacking energy: -118.947 Base-Backbone interact. energy: -0.331 local terms energy: -122.507466 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -512.802745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.802745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.202745 (E_RNA) where: Base-Base interactions energy: -289.959 where: short stacking energy: -115.264 Base-Backbone interact. energy: -0.502 local terms energy: -119.742032 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -647.729245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.729245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.729245 (E_RNA) where: Base-Base interactions energy: -373.698 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.012 local terms energy: -166.019257 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -660.260461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.260461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.260461 (E_RNA) where: Base-Base interactions energy: -387.978 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.041 local terms energy: -164.241237 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -631.649920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.649920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.449920 (E_RNA) where: Base-Base interactions energy: -369.731 where: short stacking energy: -152.620 Base-Backbone interact. energy: -0.124 local terms energy: -155.594723 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -636.493992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.493992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.293992 (E_RNA) where: Base-Base interactions energy: -383.640 where: short stacking energy: -148.121 Base-Backbone interact. energy: -0.105 local terms energy: -146.549064 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -587.528842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.528842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.128842 (E_RNA) where: Base-Base interactions energy: -345.906 where: short stacking energy: -139.048 Base-Backbone interact. energy: 0.186 local terms energy: -137.408684 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -613.911082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.911082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.511082 (E_RNA) where: Base-Base interactions energy: -354.889 where: short stacking energy: -138.451 Base-Backbone interact. energy: -0.441 local terms energy: -154.683238 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -587.657533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.657533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.657533 (E_RNA) where: Base-Base interactions energy: -351.622 where: short stacking energy: -141.049 Base-Backbone interact. energy: -0.405 local terms energy: -136.630169 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -562.849226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.849226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.649226 (E_RNA) where: Base-Base interactions energy: -333.877 where: short stacking energy: -128.905 Base-Backbone interact. energy: -0.082 local terms energy: -122.690335 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -506.341294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.341294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.341294 (E_RNA) where: Base-Base interactions energy: -279.547 where: short stacking energy: -102.458 Base-Backbone interact. energy: -0.659 local terms energy: -118.135569 where: bonds (distance) C4'-P energy: -8.638 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -520.096599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.096599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.696599 (E_RNA) where: Base-Base interactions energy: -301.705 where: short stacking energy: -123.139 Base-Backbone interact. energy: -0.279 local terms energy: -113.713088 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -642.377780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.377780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.977780 (E_RNA) where: Base-Base interactions energy: -375.553 where: short stacking energy: -154.144 Base-Backbone interact. energy: -0.578 local terms energy: -161.846315 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: -104.400 (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: 429 Temperature: 0.950000 Total energy: -645.726920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.726920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.526920 (E_RNA) where: Base-Base interactions energy: -386.628 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.019 local terms energy: -152.879940 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -630.186152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.186152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.986152 (E_RNA) where: Base-Base interactions energy: -373.088 where: short stacking energy: -144.970 Base-Backbone interact. energy: -0.142 local terms energy: -151.512922 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -603.255513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.255513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.855513 (E_RNA) where: Base-Base interactions energy: -346.563 where: short stacking energy: -137.841 Base-Backbone interact. energy: -0.169 local terms energy: -152.123083 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: -104.400 (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: 429 Temperature: 1.100000 Total energy: -625.577005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.577005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.577005 (E_RNA) where: Base-Base interactions energy: -377.500 where: short stacking energy: -150.105 Base-Backbone interact. energy: -1.144 local terms energy: -138.932738 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -600.069425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.069425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.069425 (E_RNA) where: Base-Base interactions energy: -343.473 where: short stacking energy: -140.502 Base-Backbone interact. energy: -0.067 local terms energy: -148.530367 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -594.349651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.349651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.149651 (E_RNA) where: Base-Base interactions energy: -355.919 where: short stacking energy: -140.161 Base-Backbone interact. energy: -0.516 local terms energy: -131.714573 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -573.105482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.105482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.905482 (E_RNA) where: Base-Base interactions energy: -336.033 where: short stacking energy: -130.851 Base-Backbone interact. energy: -0.031 local terms energy: -130.841439 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -521.819529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.819529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.219529 (E_RNA) where: Base-Base interactions energy: -289.763 where: short stacking energy: -108.754 Base-Backbone interact. energy: -0.600 local terms energy: -128.856046 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -511.571917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.571917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.771917 (E_RNA) where: Base-Base interactions energy: -290.796 where: short stacking energy: -112.083 Base-Backbone interact. energy: -0.059 local terms energy: -128.917329 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -648.048059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.048059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.448059 (E_RNA) where: Base-Base interactions energy: -384.046 where: short stacking energy: -162.128 Base-Backbone interact. energy: 1.397 local terms energy: -162.798520 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -642.189780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.189780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.189780 (E_RNA) where: Base-Base interactions energy: -375.318 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.002 local terms energy: -158.869676 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -610.182104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.182104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.982104 (E_RNA) where: Base-Base interactions energy: -354.920 where: short stacking energy: -133.358 Base-Backbone interact. energy: -0.024 local terms energy: -149.038241 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -637.527950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.527950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.927950 (E_RNA) where: Base-Base interactions energy: -372.391 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.141 local terms energy: -163.100788 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -614.665045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.665045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.265045 (E_RNA) where: Base-Base interactions energy: -359.159 where: short stacking energy: -147.956 Base-Backbone interact. energy: -0.398 local terms energy: -151.979417 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -619.228800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.228800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.828800 (E_RNA) where: Base-Base interactions energy: -365.152 where: short stacking energy: -142.348 Base-Backbone interact. energy: -0.200 local terms energy: -149.476984 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -575.287159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.287159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.087159 (E_RNA) where: Base-Base interactions energy: -337.174 where: short stacking energy: -133.757 Base-Backbone interact. energy: -0.176 local terms energy: -131.736764 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -567.426413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.426413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.626413 (E_RNA) where: Base-Base interactions energy: -335.758 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.502 local terms energy: -130.366783 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -519.941259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.941259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.741259 (E_RNA) where: Base-Base interactions energy: -288.746 where: short stacking energy: -105.222 Base-Backbone interact. energy: -0.073 local terms energy: -124.922194 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -518.813436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.813436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.613436 (E_RNA) where: Base-Base interactions energy: -299.737 where: short stacking energy: -112.971 Base-Backbone interact. energy: 2.272 local terms energy: -115.149004 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -640.963917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.963917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.163917 (E_RNA) where: Base-Base interactions energy: -384.725 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.108 local terms energy: -155.330493 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -649.377712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.377712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.177712 (E_RNA) where: Base-Base interactions energy: -376.172 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.041 local terms energy: -166.964885 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -618.687271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.687271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.287271 (E_RNA) where: Base-Base interactions energy: -360.503 where: short stacking energy: -157.865 Base-Backbone interact. energy: 0.068 local terms energy: -153.851682 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -620.870516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.870516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.870516 (E_RNA) where: Base-Base interactions energy: -366.957 where: short stacking energy: -146.035 Base-Backbone interact. energy: -0.421 local terms energy: -145.492299 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -619.393698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.393698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.193698 (E_RNA) where: Base-Base interactions energy: -370.695 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.018 local terms energy: -142.480702 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -598.924794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.924794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.124794 (E_RNA) where: Base-Base interactions energy: -352.778 where: short stacking energy: -142.232 Base-Backbone interact. energy: -0.063 local terms energy: -145.283066 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: -100.800 (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: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -594.621846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.621846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.421846 (E_RNA) where: Base-Base interactions energy: -339.067 where: short stacking energy: -132.400 Base-Backbone interact. energy: -0.048 local terms energy: -149.306958 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -536.185576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.185576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.785576 (E_RNA) where: Base-Base interactions energy: -308.695 where: short stacking energy: -119.624 Base-Backbone interact. energy: -0.457 local terms energy: -122.634125 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -569.790699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.790699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.590699 (E_RNA) where: Base-Base interactions energy: -335.990 where: short stacking energy: -140.415 Base-Backbone interact. energy: 3.282 local terms energy: -130.882567 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -515.776395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.776395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.576395 (E_RNA) where: Base-Base interactions energy: -289.796 where: short stacking energy: -109.546 Base-Backbone interact. energy: 0.014 local terms energy: -119.794584 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -662.564058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.564058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.564058 (E_RNA) where: Base-Base interactions energy: -395.465 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.696 local terms energy: -158.402711 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -635.467956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.467956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.267956 (E_RNA) where: Base-Base interactions energy: -378.752 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.096 local terms energy: -150.420933 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -635.112438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.112438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.112438 (E_RNA) where: Base-Base interactions energy: -375.931 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.989 local terms energy: -150.192107 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -623.129963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.129963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.729963 (E_RNA) where: Base-Base interactions energy: -369.101 where: short stacking energy: -153.177 Base-Backbone interact. energy: 0.956 local terms energy: -150.584684 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -618.023548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.023548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.423548 (E_RNA) where: Base-Base interactions energy: -361.264 where: short stacking energy: -148.175 Base-Backbone interact. energy: -0.002 local terms energy: -154.462988 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -598.702314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.702314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.702314 (E_RNA) where: Base-Base interactions energy: -356.578 where: short stacking energy: -143.085 Base-Backbone interact. energy: -0.086 local terms energy: -134.038135 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -547.725160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.725160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.525160 (E_RNA) where: Base-Base interactions energy: -313.436 where: short stacking energy: -120.196 Base-Backbone interact. energy: -0.519 local terms energy: -127.569914 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -586.315147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.315147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.115147 (E_RNA) where: Base-Base interactions energy: -329.665 where: short stacking energy: -129.209 Base-Backbone interact. energy: -0.099 local terms energy: -150.351594 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -529.769934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.769934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.369934 (E_RNA) where: Base-Base interactions energy: -311.988 where: short stacking energy: -116.709 Base-Backbone interact. energy: -1.326 local terms energy: -112.055839 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -546.641942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.641942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.441942 (E_RNA) where: Base-Base interactions energy: -312.207 where: short stacking energy: -120.157 Base-Backbone interact. energy: -0.231 local terms energy: -128.003892 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -656.802172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.802172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.602172 (E_RNA) where: Base-Base interactions energy: -383.931 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.688 local terms energy: -165.983302 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -53.496 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -643.507232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.507232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.507232 (E_RNA) where: Base-Base interactions energy: -389.116 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.114 local terms energy: -146.277022 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -623.301803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.301803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.301803 (E_RNA) where: Base-Base interactions energy: -369.225 where: short stacking energy: -154.199 Base-Backbone interact. energy: -0.381 local terms energy: -145.695133 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -628.934202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.934202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.734202 (E_RNA) where: Base-Base interactions energy: -363.187 where: short stacking energy: -151.413 Base-Backbone interact. energy: -0.239 local terms energy: -159.308905 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -625.580976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.580976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.180976 (E_RNA) where: Base-Base interactions energy: -362.498 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.032 local terms energy: -158.650616 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -565.809954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.809954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.209954 (E_RNA) where: Base-Base interactions energy: -334.468 where: short stacking energy: -121.871 Base-Backbone interact. energy: -0.850 local terms energy: -130.511321 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.620 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -598.009396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.009396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.009396 (E_RNA) where: Base-Base interactions energy: -349.305 where: short stacking energy: -136.096 Base-Backbone interact. energy: -0.355 local terms energy: -140.350081 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -582.268643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.268643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.068643 (E_RNA) where: Base-Base interactions energy: -334.270 where: short stacking energy: -133.607 Base-Backbone interact. energy: -0.055 local terms energy: -141.742967 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -517.539394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.539394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.339394 (E_RNA) where: Base-Base interactions energy: -292.741 where: short stacking energy: -115.111 Base-Backbone interact. energy: -1.608 local terms energy: -116.990910 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -550.573073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.573073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.173073 (E_RNA) where: Base-Base interactions energy: -324.917 where: short stacking energy: -125.570 Base-Backbone interact. energy: -0.284 local terms energy: -120.972593 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -661.656023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.656023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.456023 (E_RNA) where: Base-Base interactions energy: -385.544 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.005 local terms energy: -170.607688 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -633.992510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.992510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.792510 (E_RNA) where: Base-Base interactions energy: -365.589 where: short stacking energy: -153.961 Base-Backbone interact. energy: -0.019 local terms energy: -162.184942 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -634.196798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.196798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.996798 (E_RNA) where: Base-Base interactions energy: -370.211 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.001 local terms energy: -157.784889 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -632.657777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.657777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.457777 (E_RNA) where: Base-Base interactions energy: -364.334 where: short stacking energy: -146.807 Base-Backbone interact. energy: -0.502 local terms energy: -161.621563 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -611.071772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.071772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.871772 (E_RNA) where: Base-Base interactions energy: -364.955 where: short stacking energy: -145.714 Base-Backbone interact. energy: 0.218 local terms energy: -140.134647 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -562.382545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.382545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.782545 (E_RNA) where: Base-Base interactions energy: -325.404 where: short stacking energy: -137.264 Base-Backbone interact. energy: -0.516 local terms energy: -133.862281 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: -102.600 (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: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -598.343857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.343857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.343857 (E_RNA) where: Base-Base interactions energy: -360.864 where: short stacking energy: -140.993 Base-Backbone interact. energy: -1.109 local terms energy: -128.370336 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -579.076455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.076455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.076455 (E_RNA) where: Base-Base interactions energy: -337.875 where: short stacking energy: -134.834 Base-Backbone interact. energy: -0.002 local terms energy: -133.199202 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -571.213147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.213147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.813147 (E_RNA) where: Base-Base interactions energy: -341.049 where: short stacking energy: -129.048 Base-Backbone interact. energy: -0.480 local terms energy: -125.284282 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -519.495781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.495781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.495781 (E_RNA) where: Base-Base interactions energy: -288.836 where: short stacking energy: -103.069 Base-Backbone interact. energy: -0.516 local terms energy: -122.144120 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -31.364 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -653.755775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.755775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.555775 (E_RNA) where: Base-Base interactions energy: -379.468 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.045 local terms energy: -168.042689 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -650.424609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.424609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.424609 (E_RNA) where: Base-Base interactions energy: -386.981 where: short stacking energy: -159.214 Base-Backbone interact. energy: -0.214 local terms energy: -155.229970 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -641.700637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.700637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.700637 (E_RNA) where: Base-Base interactions energy: -370.551 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.157 local terms energy: -162.993482 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: -108.000 (S_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: 435 Temperature: 1.050000 Total energy: -624.065863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.065863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.865863 (E_RNA) where: Base-Base interactions energy: -367.229 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.008 local terms energy: -150.629637 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -626.270914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.270914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.670914 (E_RNA) where: Base-Base interactions energy: -361.847 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.071 local terms energy: -161.752964 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: -102.600 (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: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -611.524873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.524873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.924873 (E_RNA) where: Base-Base interactions energy: -353.656 where: short stacking energy: -145.413 Base-Backbone interact. energy: -0.043 local terms energy: -155.226187 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: -102.600 (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: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -558.236375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.236375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.236375 (E_RNA) where: Base-Base interactions energy: -325.333 where: short stacking energy: -122.964 Base-Backbone interact. energy: -0.838 local terms energy: -124.064934 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -574.368813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.368813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.968813 (E_RNA) where: Base-Base interactions energy: -333.768 where: short stacking energy: -130.472 Base-Backbone interact. energy: -0.276 local terms energy: -135.924686 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -576.288678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.288678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.288678 (E_RNA) where: Base-Base interactions energy: -333.309 where: short stacking energy: -133.065 Base-Backbone interact. energy: -0.058 local terms energy: -134.921420 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: -108.000 (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: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -513.212709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.212709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.212709 (E_RNA) where: Base-Base interactions energy: -292.967 where: short stacking energy: -111.566 Base-Backbone interact. energy: 3.284 local terms energy: -115.528775 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -655.076813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.076813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.076813 (E_RNA) where: Base-Base interactions energy: -382.431 where: short stacking energy: -152.593 Base-Backbone interact. energy: -0.021 local terms energy: -164.625026 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -647.237541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.237541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.037541 (E_RNA) where: Base-Base interactions energy: -370.476 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.211 local terms energy: -170.350856 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -641.590401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.590401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.590401 (E_RNA) where: Base-Base interactions energy: -369.539 where: short stacking energy: -150.277 Base-Backbone interact. energy: -0.575 local terms energy: -163.476173 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: -108.000 (S_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: 436 Temperature: 1.050000 Total energy: -625.342966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.342966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.142966 (E_RNA) where: Base-Base interactions energy: -359.931 where: short stacking energy: -153.346 Base-Backbone interact. energy: -0.085 local terms energy: -159.126767 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -628.319675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.319675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.119675 (E_RNA) where: Base-Base interactions energy: -367.299 where: short stacking energy: -151.436 Base-Backbone interact. energy: -0.052 local terms energy: -154.768759 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -594.453459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.453459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.453459 (E_RNA) where: Base-Base interactions energy: -351.278 where: short stacking energy: -143.566 Base-Backbone interact. energy: -0.111 local terms energy: -135.064511 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -586.494658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.494658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.494658 (E_RNA) where: Base-Base interactions energy: -351.367 where: short stacking energy: -141.414 Base-Backbone interact. energy: -0.121 local terms energy: -127.006228 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -533.729038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.729038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.929038 (E_RNA) where: Base-Base interactions energy: -315.903 where: short stacking energy: -124.928 Base-Backbone interact. energy: -0.836 local terms energy: -116.708275 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -566.775656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.775656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.575656 (E_RNA) where: Base-Base interactions energy: -331.887 where: short stacking energy: -141.746 Base-Backbone interact. energy: -0.478 local terms energy: -128.210667 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -498.113725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.113725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.913725 (E_RNA) where: Base-Base interactions energy: -280.063 where: short stacking energy: -108.415 Base-Backbone interact. energy: 1.700 local terms energy: -113.550001 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -645.765148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.765148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.765148 (E_RNA) where: Base-Base interactions energy: -379.721 where: short stacking energy: -151.087 Base-Backbone interact. energy: -0.429 local terms energy: -157.614753 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: -108.000 (S_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: -654.507228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.507228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.307228 (E_RNA) where: Base-Base interactions energy: -378.789 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.000 local terms energy: -169.518052 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -53.107 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -632.060682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.060682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.860682 (E_RNA) where: Base-Base interactions energy: -369.940 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.131 local terms energy: -155.789611 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -622.082027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.082027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.082027 (E_RNA) where: Base-Base interactions energy: -364.611 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.212 local terms energy: -149.259750 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -621.841677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.841677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.841677 (E_RNA) where: Base-Base interactions energy: -360.754 where: short stacking energy: -147.777 Base-Backbone interact. energy: -0.005 local terms energy: -154.275401 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -590.754413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.754413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.754413 (E_RNA) where: Base-Base interactions energy: -328.936 where: short stacking energy: -123.751 Base-Backbone interact. energy: -0.613 local terms energy: -153.206208 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -586.372486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.372486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.772486 (E_RNA) where: Base-Base interactions energy: -347.469 where: short stacking energy: -133.579 Base-Backbone interact. energy: -0.284 local terms energy: -136.019414 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -588.410831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.410831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.210831 (E_RNA) where: Base-Base interactions energy: -337.557 where: short stacking energy: -134.505 Base-Backbone interact. energy: -0.011 local terms energy: -144.643722 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -513.796540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.796540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.596540 (E_RNA) where: Base-Base interactions energy: -289.754 where: short stacking energy: -114.964 Base-Backbone interact. energy: -0.264 local terms energy: -126.578604 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -519.973763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.973763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.773763 (E_RNA) where: Base-Base interactions energy: -292.741 where: short stacking energy: -111.687 Base-Backbone interact. energy: -1.303 local terms energy: -119.729349 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -650.475825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.475825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.475825 (E_RNA) where: Base-Base interactions energy: -390.226 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.014 local terms energy: -152.236023 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: -108.000 (S_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: -657.939561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.939561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.939561 (E_RNA) where: Base-Base interactions energy: -384.781 where: short stacking energy: -160.222 Base-Backbone interact. energy: -0.001 local terms energy: -165.157752 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -635.159334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.159334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.159334 (E_RNA) where: Base-Base interactions energy: -371.653 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.012 local terms energy: -155.494114 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -628.864154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.864154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.664154 (E_RNA) where: Base-Base interactions energy: -366.153 where: short stacking energy: -146.055 Base-Backbone interact. energy: -0.890 local terms energy: -155.621159 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -603.227124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.227124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.227124 (E_RNA) where: Base-Base interactions energy: -348.003 where: short stacking energy: -149.242 Base-Backbone interact. energy: -1.151 local terms energy: -146.073011 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -599.419536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.419536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.019536 (E_RNA) where: Base-Base interactions energy: -352.328 where: short stacking energy: -145.336 Base-Backbone interact. energy: -1.136 local terms energy: -142.064010 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -594.063628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.063628 (E_RNA) where: Base-Base interactions energy: -338.462 where: short stacking energy: -138.426 Base-Backbone interact. energy: -0.719 local terms energy: -146.882687 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -552.052490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.052490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.052490 (E_RNA) where: Base-Base interactions energy: -322.527 where: short stacking energy: -128.884 Base-Backbone interact. energy: 1.587 local terms energy: -123.112507 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -505.801334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.801334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.601334 (E_RNA) where: Base-Base interactions energy: -281.523 where: short stacking energy: -103.645 Base-Backbone interact. energy: -0.487 local terms energy: -117.591167 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -534.226683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.226683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.626683 (E_RNA) where: Base-Base interactions energy: -312.499 where: short stacking energy: -115.547 Base-Backbone interact. energy: 0.124 local terms energy: -119.260819 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -648.848312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.848312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.848312 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.193 local terms energy: -148.951923 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -646.782695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.782695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.782695 (E_RNA) where: Base-Base interactions energy: -378.165 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.291 local terms energy: -160.327255 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -641.174125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.174125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.174125 (E_RNA) where: Base-Base interactions energy: -377.894 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.578 local terms energy: -154.702628 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: -108.000 (S_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: 439 Temperature: 1.050000 Total energy: -604.246729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.246729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.646729 (E_RNA) where: Base-Base interactions energy: -348.836 where: short stacking energy: -145.644 Base-Backbone interact. energy: -0.156 local terms energy: -152.654067 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: -102.600 (S_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: -622.634738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.634738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.234738 (E_RNA) where: Base-Base interactions energy: -366.189 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.183 local terms energy: -151.862124 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -599.512602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.512602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.312602 (E_RNA) where: Base-Base interactions energy: -348.003 where: short stacking energy: -138.583 Base-Backbone interact. energy: -0.253 local terms energy: -145.056600 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -591.373355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.373355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.173355 (E_RNA) where: Base-Base interactions energy: -349.778 where: short stacking energy: -143.042 Base-Backbone interact. energy: -0.804 local terms energy: -134.591531 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -583.434678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.434678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.234678 (E_RNA) where: Base-Base interactions energy: -340.355 where: short stacking energy: -135.584 Base-Backbone interact. energy: -0.043 local terms energy: -136.837367 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -510.829187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.829187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.029187 (E_RNA) where: Base-Base interactions energy: -294.121 where: short stacking energy: -118.987 Base-Backbone interact. energy: -1.690 local terms energy: -114.218972 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: -100.800 (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: 439 Temperature: 1.350000 Total energy: -518.343036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.343036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.543036 (E_RNA) where: Base-Base interactions energy: -299.793 where: short stacking energy: -124.836 Base-Backbone interact. energy: 0.439 local terms energy: -118.189005 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -660.061694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.061694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.861694 (E_RNA) where: Base-Base interactions energy: -379.979 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.194 local terms energy: -173.689070 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -643.680756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.680756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.280756 (E_RNA) where: Base-Base interactions energy: -381.012 where: short stacking energy: -158.957 Base-Backbone interact. energy: -0.184 local terms energy: -158.084519 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -631.934822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.934822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.334822 (E_RNA) where: Base-Base interactions energy: -369.534 where: short stacking energy: -145.592 Base-Backbone interact. energy: -0.999 local terms energy: -158.801724 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -622.571361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.571361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.171361 (E_RNA) where: Base-Base interactions energy: -362.944 where: short stacking energy: -150.706 Base-Backbone interact. energy: -0.002 local terms energy: -155.225141 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -623.843859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.843859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.443859 (E_RNA) where: Base-Base interactions energy: -363.186 where: short stacking energy: -146.164 Base-Backbone interact. energy: -0.001 local terms energy: -156.256919 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -602.927950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.927950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.727950 (E_RNA) where: Base-Base interactions energy: -353.613 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.957 local terms energy: -142.158763 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -600.382985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.382985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.982985 (E_RNA) where: Base-Base interactions energy: -354.107 where: short stacking energy: -139.702 Base-Backbone interact. energy: -0.982 local terms energy: -140.894246 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -588.653965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.653965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.453965 (E_RNA) where: Base-Base interactions energy: -335.294 where: short stacking energy: -136.612 Base-Backbone interact. energy: -0.048 local terms energy: -147.112216 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -539.320521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.320521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.520521 (E_RNA) where: Base-Base interactions energy: -310.272 where: short stacking energy: -124.509 Base-Backbone interact. energy: 1.509 local terms energy: -129.757828 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -491.115412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.115412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.715412 (E_RNA) where: Base-Base interactions energy: -277.557 where: short stacking energy: -100.985 Base-Backbone interact. energy: -0.511 local terms energy: -117.647609 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -655.146984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.146984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.146984 (E_RNA) where: Base-Base interactions energy: -387.568 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.010 local terms energy: -159.569646 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -647.214409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.214409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.214409 (E_RNA) where: Base-Base interactions energy: -376.610 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.704 local terms energy: -161.900114 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -634.651623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.651623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.651623 (E_RNA) where: Base-Base interactions energy: -363.455 where: short stacking energy: -141.557 Base-Backbone interact. energy: -0.002 local terms energy: -163.193729 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: -108.000 (S_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: 441 Temperature: 1.050000 Total energy: -612.091879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.091879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.691879 (E_RNA) where: Base-Base interactions energy: -365.660 where: short stacking energy: -135.583 Base-Backbone interact. energy: -0.189 local terms energy: -141.842403 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: -104.400 (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: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -618.126352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.126352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.926352 (E_RNA) where: Base-Base interactions energy: -361.928 where: short stacking energy: -145.187 Base-Backbone interact. energy: -0.112 local terms energy: -149.886082 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -605.023120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.023120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.023120 (E_RNA) where: Base-Base interactions energy: -350.825 where: short stacking energy: -139.055 Base-Backbone interact. energy: 0.464 local terms energy: -146.840313 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -583.261383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.261383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.661383 (E_RNA) where: Base-Base interactions energy: -335.928 where: short stacking energy: -131.600 Base-Backbone interact. energy: -0.930 local terms energy: -143.803506 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -540.401534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.401534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.401534 (E_RNA) where: Base-Base interactions energy: -319.909 where: short stacking energy: -125.917 Base-Backbone interact. energy: 0.314 local terms energy: -112.807365 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -579.278596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.278596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.678596 (E_RNA) where: Base-Base interactions energy: -345.451 where: short stacking energy: -136.972 Base-Backbone interact. energy: -0.023 local terms energy: -131.204451 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -509.515172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.515172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.515172 (E_RNA) where: Base-Base interactions energy: -285.421 where: short stacking energy: -95.735 Base-Backbone interact. energy: 0.200 local terms energy: -125.294815 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -654.318718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.318718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.718718 (E_RNA) where: Base-Base interactions energy: -394.158 where: short stacking energy: -150.151 Base-Backbone interact. energy: -0.298 local terms energy: -157.262019 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -639.017941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.017941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.017941 (E_RNA) where: Base-Base interactions energy: -376.603 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.129 local terms energy: -154.285824 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -639.318952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.318952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.918952 (E_RNA) where: Base-Base interactions energy: -378.737 where: short stacking energy: -146.993 Base-Backbone interact. energy: -0.421 local terms energy: -155.760950 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -627.008320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.008320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.808320 (E_RNA) where: Base-Base interactions energy: -366.066 where: short stacking energy: -142.546 Base-Backbone interact. energy: -0.288 local terms energy: -154.454620 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -614.979796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.979796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.779796 (E_RNA) where: Base-Base interactions energy: -362.785 where: short stacking energy: -153.858 Base-Backbone interact. energy: 0.086 local terms energy: -146.845232 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -609.826350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.826350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.426350 (E_RNA) where: Base-Base interactions energy: -358.614 where: short stacking energy: -147.245 Base-Backbone interact. energy: -0.036 local terms energy: -147.143157 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -575.639325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.639325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.239325 (E_RNA) where: Base-Base interactions energy: -334.541 where: short stacking energy: -132.905 Base-Backbone interact. energy: -0.157 local terms energy: -136.541609 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -568.122773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.122773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.722773 (E_RNA) where: Base-Base interactions energy: -334.021 where: short stacking energy: -127.073 Base-Backbone interact. energy: -0.422 local terms energy: -130.462133 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -569.378108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.378108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.178108 (E_RNA) where: Base-Base interactions energy: -334.505 where: short stacking energy: -133.594 Base-Backbone interact. energy: -0.046 local terms energy: -128.627625 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -492.816668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.816668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.016668 (E_RNA) where: Base-Base interactions energy: -281.586 where: short stacking energy: -96.527 Base-Backbone interact. energy: -0.967 local terms energy: -109.463741 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -648.269352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.269352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.069352 (E_RNA) where: Base-Base interactions energy: -388.275 where: short stacking energy: -148.317 Base-Backbone interact. energy: -0.273 local terms energy: -153.542970 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -640.946124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.946124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.946124 (E_RNA) where: Base-Base interactions energy: -367.407 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.157 local terms energy: -165.381824 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -638.860131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.860131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.860131 (E_RNA) where: Base-Base interactions energy: -374.641 where: short stacking energy: -153.296 Base-Backbone interact. energy: -0.003 local terms energy: -156.216065 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -634.112617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.112617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.112617 (E_RNA) where: Base-Base interactions energy: -372.671 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.216 local terms energy: -153.225310 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -614.219113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.219113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.219113 (E_RNA) where: Base-Base interactions energy: -356.472 where: short stacking energy: -138.035 Base-Backbone interact. energy: 0.194 local terms energy: -149.940641 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -583.172096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.172096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.972096 (E_RNA) where: Base-Base interactions energy: -334.484 where: short stacking energy: -136.519 Base-Backbone interact. energy: -0.145 local terms energy: -142.343456 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -596.483743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.483743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.283743 (E_RNA) where: Base-Base interactions energy: -351.962 where: short stacking energy: -152.173 Base-Backbone interact. energy: -0.058 local terms energy: -138.263223 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -574.773668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.773668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.373668 (E_RNA) where: Base-Base interactions energy: -325.249 where: short stacking energy: -132.407 Base-Backbone interact. energy: -0.170 local terms energy: -144.954790 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -556.226940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.226940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.226940 (E_RNA) where: Base-Base interactions energy: -307.571 where: short stacking energy: -121.865 Base-Backbone interact. energy: 0.797 local terms energy: -141.453203 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: -108.000 (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: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -490.946601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.946601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.746601 (E_RNA) where: Base-Base interactions energy: -282.745 where: short stacking energy: -108.097 Base-Backbone interact. energy: 1.919 local terms energy: -103.920581 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -649.886632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.886632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.886632 (E_RNA) where: Base-Base interactions energy: -387.967 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.224 local terms energy: -153.694833 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: -108.000 (S_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: 444 Temperature: 0.950000 Total energy: -632.546776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.546776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.146776 (E_RNA) where: Base-Base interactions energy: -377.209 where: short stacking energy: -145.954 Base-Backbone interact. energy: -0.042 local terms energy: -150.896232 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: -104.400 (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: 444 Temperature: 1.000000 Total energy: -637.171326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.171326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.171326 (E_RNA) where: Base-Base interactions energy: -370.011 where: short stacking energy: -148.640 Base-Backbone interact. energy: -0.086 local terms energy: -159.074324 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -634.385570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.385570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.385570 (E_RNA) where: Base-Base interactions energy: -361.625 where: short stacking energy: -146.187 Base-Backbone interact. energy: -0.018 local terms energy: -164.742397 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -616.685391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.685391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.685391 (E_RNA) where: Base-Base interactions energy: -358.580 where: short stacking energy: -145.157 Base-Backbone interact. energy: -0.632 local terms energy: -149.473617 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -610.293331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.293331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.093331 (E_RNA) where: Base-Base interactions energy: -358.223 where: short stacking energy: -151.716 Base-Backbone interact. energy: -0.082 local terms energy: -147.261792 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -587.956554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.956554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.956554 (E_RNA) where: Base-Base interactions energy: -332.585 where: short stacking energy: -145.924 Base-Backbone interact. energy: -1.081 local terms energy: -146.290166 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -574.317123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.317123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.517123 (E_RNA) where: Base-Base interactions energy: -339.429 where: short stacking energy: -146.331 Base-Backbone interact. energy: -0.010 local terms energy: -134.078074 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. 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: -569.895294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.895294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.695294 (E_RNA) where: Base-Base interactions energy: -328.931 where: short stacking energy: -133.074 Base-Backbone interact. energy: -0.170 local terms energy: -136.143382 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -509.126416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.126416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.726416 (E_RNA) where: Base-Base interactions energy: -280.378 where: short stacking energy: -108.151 Base-Backbone interact. energy: -0.326 local terms energy: -124.022638 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -653.834041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.834041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.834041 (E_RNA) where: Base-Base interactions energy: -387.015 where: short stacking energy: -151.083 Base-Backbone interact. energy: -0.085 local terms energy: -159.029904 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -634.881954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.881954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.481954 (E_RNA) where: Base-Base interactions energy: -366.186 where: short stacking energy: -146.472 Base-Backbone interact. energy: -0.361 local terms energy: -163.935331 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: -104.400 (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: 445 Temperature: 1.000000 Total energy: -627.128013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.128013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.128013 (E_RNA) where: Base-Base interactions energy: -374.150 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.053 local terms energy: -144.925051 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: -108.000 (S_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: -630.288334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.288334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.288334 (E_RNA) where: Base-Base interactions energy: -387.847 where: short stacking energy: -151.414 Base-Backbone interact. energy: -0.028 local terms energy: -134.413014 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -621.401208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.401208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.001208 (E_RNA) where: Base-Base interactions energy: -358.067 where: short stacking energy: -151.827 Base-Backbone interact. energy: -0.887 local terms energy: -158.047194 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -602.989495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.989495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.989495 (E_RNA) where: Base-Base interactions energy: -345.013 where: short stacking energy: -132.905 Base-Backbone interact. energy: -0.295 local terms energy: -149.682074 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -573.707519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.707519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.907519 (E_RNA) where: Base-Base interactions energy: -340.183 where: short stacking energy: -143.922 Base-Backbone interact. energy: -0.050 local terms energy: -132.674579 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -584.212290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.212290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.212290 (E_RNA) where: Base-Base interactions energy: -338.535 where: short stacking energy: -136.822 Base-Backbone interact. energy: 0.046 local terms energy: -137.723797 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -585.437787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.437787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.037787 (E_RNA) where: Base-Base interactions energy: -334.061 where: short stacking energy: -133.612 Base-Backbone interact. energy: -0.528 local terms energy: -146.448628 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -510.641171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.641171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.241171 (E_RNA) where: Base-Base interactions energy: -281.601 where: short stacking energy: -107.343 Base-Backbone interact. energy: 0.605 local terms energy: -125.245202 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -651.112630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.112630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.912630 (E_RNA) where: Base-Base interactions energy: -393.315 where: short stacking energy: -149.433 Base-Backbone interact. energy: 1.577 local terms energy: -153.632759 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -630.466386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.466386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.266386 (E_RNA) where: Base-Base interactions energy: -367.597 where: short stacking energy: -148.164 Base-Backbone interact. energy: 1.251 local terms energy: -166.920093 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: -97.200 (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: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -629.691364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.691364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.691364 (E_RNA) where: Base-Base interactions energy: -372.011 where: short stacking energy: -152.524 Base-Backbone interact. energy: -0.241 local terms energy: -149.438932 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: -108.000 (S_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: 446 Temperature: 1.050000 Total energy: -622.456803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.456803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.856803 (E_RNA) where: Base-Base interactions energy: -365.080 where: short stacking energy: -144.238 Base-Backbone interact. energy: -0.008 local terms energy: -154.769171 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: -102.600 (S_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: 446 Temperature: 1.100000 Total energy: -610.042854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.042854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.042854 (E_RNA) where: Base-Base interactions energy: -350.793 where: short stacking energy: -137.979 Base-Backbone interact. energy: -1.129 local terms energy: -150.121182 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -603.107993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.107993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.907993 (E_RNA) where: Base-Base interactions energy: -358.727 where: short stacking energy: -145.424 Base-Backbone interact. energy: -0.243 local terms energy: -137.938271 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: -106.200 (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: 446 Temperature: 1.200000 Total energy: -586.636417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.636417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.236417 (E_RNA) where: Base-Base interactions energy: -334.822 where: short stacking energy: -139.425 Base-Backbone interact. energy: -0.268 local terms energy: -147.146733 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -585.906036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.906036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.906036 (E_RNA) where: Base-Base interactions energy: -336.950 where: short stacking energy: -137.468 Base-Backbone interact. energy: -0.296 local terms energy: -140.660602 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -586.042109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.042109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.042109 (E_RNA) where: Base-Base interactions energy: -330.659 where: short stacking energy: -139.151 Base-Backbone interact. energy: -0.009 local terms energy: -147.373586 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: -108.000 (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: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -505.443650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.443650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.443650 (E_RNA) where: Base-Base interactions energy: -288.897 where: short stacking energy: -101.542 Base-Backbone interact. energy: 2.201 local terms energy: -110.748108 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -648.190645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.190645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.990645 (E_RNA) where: Base-Base interactions energy: -380.595 where: short stacking energy: -157.438 Base-Backbone interact. energy: -0.089 local terms energy: -161.407253 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -637.536385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.536385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.536385 (E_RNA) where: Base-Base interactions energy: -373.113 where: short stacking energy: -146.455 Base-Backbone interact. energy: -0.335 local terms energy: -156.088762 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -636.269796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.269796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.069796 (E_RNA) where: Base-Base interactions energy: -370.679 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.009 local terms energy: -159.559625 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -617.835137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.835137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.635137 (E_RNA) where: Base-Base interactions energy: -357.445 where: short stacking energy: -150.929 Base-Backbone interact. energy: -0.490 local terms energy: -153.699749 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -623.432344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.432344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.432344 (E_RNA) where: Base-Base interactions energy: -363.614 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.252 local terms energy: -151.566973 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -599.236331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.236331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.436331 (E_RNA) where: Base-Base interactions energy: -359.335 where: short stacking energy: -140.109 Base-Backbone interact. energy: -0.003 local terms energy: -139.097938 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -601.503453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.503453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.903453 (E_RNA) where: Base-Base interactions energy: -352.205 where: short stacking energy: -143.142 Base-Backbone interact. energy: 0.394 local terms energy: -147.092997 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -602.723788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.723788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.723788 (E_RNA) where: Base-Base interactions energy: -342.617 where: short stacking energy: -142.826 Base-Backbone interact. energy: -0.048 local terms energy: -153.619641 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -582.008255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.008255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.208255 (E_RNA) where: Base-Base interactions energy: -343.804 where: short stacking energy: -134.347 Base-Backbone interact. energy: -0.437 local terms energy: -136.967917 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -515.992521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.992521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.392521 (E_RNA) where: Base-Base interactions energy: -302.353 where: short stacking energy: -112.454 Base-Backbone interact. energy: -0.037 local terms energy: -111.001617 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -667.616162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.616162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.216162 (E_RNA) where: Base-Base interactions energy: -392.392 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.041 local terms energy: -170.783173 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -53.100 Dist. restrs. and SS energy: -104.400 (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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -642.009690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.009690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.609690 (E_RNA) where: Base-Base interactions energy: -367.211 where: short stacking energy: -149.517 Base-Backbone interact. energy: -0.245 local terms energy: -170.154550 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: -104.400 (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: 448 Temperature: 1.000000 Total energy: -628.612440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.612440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.612440 (E_RNA) where: Base-Base interactions energy: -378.268 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.017 local terms energy: -142.327027 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: -108.000 (S_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: 448 Temperature: 1.050000 Total energy: -622.958875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.958875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.558876 (E_RNA) where: Base-Base interactions energy: -352.592 where: short stacking energy: -151.911 Base-Backbone interact. energy: -0.014 local terms energy: -165.952754 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -614.061971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.061971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.061971 (E_RNA) where: Base-Base interactions energy: -360.761 where: short stacking energy: -149.761 Base-Backbone interact. energy: 1.266 local terms energy: -146.567174 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -598.717720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.717720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.717720 (E_RNA) where: Base-Base interactions energy: -346.492 where: short stacking energy: -143.369 Base-Backbone interact. energy: -0.040 local terms energy: -144.185819 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -609.439777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.439777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.439777 (E_RNA) where: Base-Base interactions energy: -360.217 where: short stacking energy: -142.875 Base-Backbone interact. energy: -0.042 local terms energy: -142.407764 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -574.464783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.464783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.264783 (E_RNA) where: Base-Base interactions energy: -334.435 where: short stacking energy: -126.504 Base-Backbone interact. energy: 0.334 local terms energy: -134.163351 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -584.527992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.527992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.727992 (E_RNA) where: Base-Base interactions energy: -346.024 where: short stacking energy: -136.237 Base-Backbone interact. energy: -0.004 local terms energy: -137.699796 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -522.242379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.242379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.842379 (E_RNA) where: Base-Base interactions energy: -293.171 where: short stacking energy: -114.337 Base-Backbone interact. energy: -0.219 local terms energy: -124.452483 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -660.198648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.198648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.198648 (E_RNA) where: Base-Base interactions energy: -383.834 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.535 local terms energy: -167.829565 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: -108.000 (S_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: 449 Temperature: 0.950000 Total energy: -639.448600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.448600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.448600 (E_RNA) where: Base-Base interactions energy: -367.885 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.823 local terms energy: -162.751579 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -641.737423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.737423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.737423 (E_RNA) where: Base-Base interactions energy: -384.107 where: short stacking energy: -151.049 Base-Backbone interact. energy: -0.303 local terms energy: -149.327380 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: -108.000 (S_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: 449 Temperature: 1.050000 Total energy: -630.679943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.679943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.679943 (E_RNA) where: Base-Base interactions energy: -358.277 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.000 local terms energy: -164.402929 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -624.959495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.959495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.759495 (E_RNA) where: Base-Base interactions energy: -358.492 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.079 local terms energy: -160.188033 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -612.930478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.930478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.930478 (E_RNA) where: Base-Base interactions energy: -356.164 where: short stacking energy: -131.192 Base-Backbone interact. energy: -0.081 local terms energy: -148.685552 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -595.067224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.067224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.067224 (E_RNA) where: Base-Base interactions energy: -341.040 where: short stacking energy: -148.894 Base-Backbone interact. energy: -0.244 local terms energy: -145.783288 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -594.273307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.273307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.673307 (E_RNA) where: Base-Base interactions energy: -358.366 where: short stacking energy: -136.950 Base-Backbone interact. energy: -0.044 local terms energy: -133.264008 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -564.918623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.918623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.718623 (E_RNA) where: Base-Base interactions energy: -330.182 where: short stacking energy: -134.213 Base-Backbone interact. energy: -0.185 local terms energy: -128.350988 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -519.487316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.487316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.487316 (E_RNA) where: Base-Base interactions energy: -303.525 where: short stacking energy: -115.441 Base-Backbone interact. energy: 0.541 local terms energy: -108.503792 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -650.319537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.319537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.319537 (E_RNA) where: Base-Base interactions energy: -393.434 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.137 local terms energy: -148.748480 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: -108.000 (S_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: 450 Temperature: 0.950000 Total energy: -646.317642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.317642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.317642 (E_RNA) where: Base-Base interactions energy: -377.976 where: short stacking energy: -153.424 Base-Backbone interact. energy: -0.007 local terms energy: -160.334606 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -641.923539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.923539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.723539 (E_RNA) where: Base-Base interactions energy: -373.382 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.044 local terms energy: -162.298160 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -625.429103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.429103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.429103 (E_RNA) where: Base-Base interactions energy: -369.123 where: short stacking energy: -147.328 Base-Backbone interact. energy: -0.012 local terms energy: -148.294725 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -617.957048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.957048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.757048 (E_RNA) where: Base-Base interactions energy: -344.958 where: short stacking energy: -140.746 Base-Backbone interact. energy: -0.721 local terms energy: -166.077850 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -622.817215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.817215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.817215 (E_RNA) where: Base-Base interactions energy: -368.562 where: short stacking energy: -153.136 Base-Backbone interact. energy: -0.001 local terms energy: -146.254690 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -612.446091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.446091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.446091 (E_RNA) where: Base-Base interactions energy: -358.439 where: short stacking energy: -138.458 Base-Backbone interact. energy: 0.372 local terms energy: -146.379136 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -593.217243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.217243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.417243 (E_RNA) where: Base-Base interactions energy: -351.341 where: short stacking energy: -139.464 Base-Backbone interact. energy: -0.048 local terms energy: -141.028713 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: -100.800 (S_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: 450 Temperature: 1.300000 Total energy: -569.961533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.961533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.561533 (E_RNA) where: Base-Base interactions energy: -329.678 where: short stacking energy: -136.096 Base-Backbone interact. energy: -0.005 local terms energy: -135.878310 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -540.158558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.158558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.958558 (E_RNA) where: Base-Base interactions energy: -301.630 where: short stacking energy: -119.475 Base-Backbone interact. energy: 0.411 local terms energy: -132.739139 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -647.978559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.978559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.578559 (E_RNA) where: Base-Base interactions energy: -378.760 where: short stacking energy: -144.769 Base-Backbone interact. energy: -0.240 local terms energy: -164.578228 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: -104.400 (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: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -639.300691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.300691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.300691 (E_RNA) where: Base-Base interactions energy: -377.353 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.281 local terms energy: -153.666612 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -640.459945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.459945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.259945 (E_RNA) where: Base-Base interactions energy: -377.585 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.599 local terms energy: -156.075204 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: -106.200 (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: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -629.706294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.706294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.706294 (E_RNA) where: Base-Base interactions energy: -376.736 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.307 local terms energy: -153.663709 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -609.490675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.490675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.490675 (E_RNA) where: Base-Base interactions energy: -360.976 where: short stacking energy: -138.774 Base-Backbone interact. energy: -0.254 local terms energy: -140.260233 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -606.987194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.987194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.587194 (E_RNA) where: Base-Base interactions energy: -354.610 where: short stacking energy: -132.806 Base-Backbone interact. energy: -0.081 local terms energy: -147.897025 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -605.448173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.448173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.448173 (E_RNA) where: Base-Base interactions energy: -340.245 where: short stacking energy: -139.104 Base-Backbone interact. energy: -0.002 local terms energy: -157.201497 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -596.030978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.830978 (E_RNA) where: Base-Base interactions energy: -342.581 where: short stacking energy: -140.067 Base-Backbone interact. energy: -0.466 local terms energy: -146.784180 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -568.932424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.932424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.932424 (E_RNA) where: Base-Base interactions energy: -318.891 where: short stacking energy: -121.910 Base-Backbone interact. energy: -0.163 local terms energy: -141.878677 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: -108.000 (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: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -510.681649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.681649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.281649 (E_RNA) where: Base-Base interactions energy: -292.236 where: short stacking energy: -116.900 Base-Backbone interact. energy: -0.156 local terms energy: -122.888919 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -653.063678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.063678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.063678 (E_RNA) where: Base-Base interactions energy: -376.980 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.242 local terms energy: -167.841205 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -660.227779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.227779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.227779 (E_RNA) where: Base-Base interactions energy: -384.224 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.300 local terms energy: -167.703744 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -644.768903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.768903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.768903 (E_RNA) where: Base-Base interactions energy: -369.583 where: short stacking energy: -153.668 Base-Backbone interact. energy: -0.504 local terms energy: -166.681550 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: -108.000 (S_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: 452 Temperature: 1.050000 Total energy: -631.633068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.633068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.433068 (E_RNA) where: Base-Base interactions energy: -366.896 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.003 local terms energy: -158.534373 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -618.810535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.810535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.610535 (E_RNA) where: Base-Base interactions energy: -368.690 where: short stacking energy: -146.963 Base-Backbone interact. energy: 0.773 local terms energy: -144.693389 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -583.216347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.216347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.216347 (E_RNA) where: Base-Base interactions energy: -335.130 where: short stacking energy: -140.979 Base-Backbone interact. energy: -0.130 local terms energy: -139.956163 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -612.014785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.014785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.014785 (E_RNA) where: Base-Base interactions energy: -353.609 where: short stacking energy: -147.206 Base-Backbone interact. energy: -0.002 local terms energy: -150.403710 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -588.513222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.513222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.113222 (E_RNA) where: Base-Base interactions energy: -345.432 where: short stacking energy: -144.138 Base-Backbone interact. energy: -0.723 local terms energy: -137.958506 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -565.525214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.525214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.325214 (E_RNA) where: Base-Base interactions energy: -343.250 where: short stacking energy: -130.026 Base-Backbone interact. energy: 0.277 local terms energy: -116.352298 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -519.635208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.635208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.635208 (E_RNA) where: Base-Base interactions energy: -293.576 where: short stacking energy: -110.350 Base-Backbone interact. energy: -1.375 local terms energy: -125.683369 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -654.382584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.382584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.182584 (E_RNA) where: Base-Base interactions energy: -380.995 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.576 local terms energy: -166.611645 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -638.404341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.404341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.404341 (E_RNA) where: Base-Base interactions energy: -372.583 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.240 local terms energy: -157.581544 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -641.575036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.575036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.375036 (E_RNA) where: Base-Base interactions energy: -377.831 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.333 local terms energy: -157.211100 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -623.201470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.201470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.201470 (E_RNA) where: Base-Base interactions energy: -362.236 where: short stacking energy: -148.341 Base-Backbone interact. energy: 0.044 local terms energy: -153.009903 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -621.516098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.516098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.316098 (E_RNA) where: Base-Base interactions energy: -360.822 where: short stacking energy: -150.846 Base-Backbone interact. energy: -0.172 local terms energy: -154.322941 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -613.435954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.435954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.235954 (E_RNA) where: Base-Base interactions energy: -341.522 where: short stacking energy: -130.365 Base-Backbone interact. energy: -0.596 local terms energy: -165.117647 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: -106.200 (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: 453 Temperature: 1.200000 Total energy: -603.042044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.042044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.042044 (E_RNA) where: Base-Base interactions energy: -346.803 where: short stacking energy: -140.805 Base-Backbone interact. energy: -0.038 local terms energy: -148.201489 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -592.197241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.197241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.597241 (E_RNA) where: Base-Base interactions energy: -339.954 where: short stacking energy: -133.933 Base-Backbone interact. energy: -1.976 local terms energy: -148.184081 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -573.520930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.520930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.320930 (E_RNA) where: Base-Base interactions energy: -326.807 where: short stacking energy: -131.870 Base-Backbone interact. energy: -0.649 local terms energy: -139.864604 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -522.142778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.142778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.142778 (E_RNA) where: Base-Base interactions energy: -293.312 where: short stacking energy: -112.015 Base-Backbone interact. energy: -1.461 local terms energy: -128.370037 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -658.071498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.071498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.071498 (E_RNA) where: Base-Base interactions energy: -386.179 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.467 local terms energy: -163.424838 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -643.582614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.582614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.582614 (E_RNA) where: Base-Base interactions energy: -377.252 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.018 local terms energy: -158.312101 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -632.358328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.358328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.358328 (E_RNA) where: Base-Base interactions energy: -362.957 where: short stacking energy: -143.818 Base-Backbone interact. energy: -0.107 local terms energy: -161.294722 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: -108.000 (S_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: 454 Temperature: 1.050000 Total energy: -623.812029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.812029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.012029 (E_RNA) where: Base-Base interactions energy: -355.593 where: short stacking energy: -141.327 Base-Backbone interact. energy: -0.005 local terms energy: -167.413858 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -620.254292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.254292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.054292 (E_RNA) where: Base-Base interactions energy: -358.304 where: short stacking energy: -144.700 Base-Backbone interact. energy: -0.001 local terms energy: -155.748961 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -606.945814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.945814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.945814 (E_RNA) where: Base-Base interactions energy: -347.375 where: short stacking energy: -138.437 Base-Backbone interact. energy: -0.001 local terms energy: -151.569068 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -598.944828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.944828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.744828 (E_RNA) where: Base-Base interactions energy: -339.173 where: short stacking energy: -131.997 Base-Backbone interact. energy: -0.018 local terms energy: -153.553704 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -585.127558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.127558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.527558 (E_RNA) where: Base-Base interactions energy: -344.903 where: short stacking energy: -140.851 Base-Backbone interact. energy: -0.174 local terms energy: -137.541808 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -591.144368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.144368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.944368 (E_RNA) where: Base-Base interactions energy: -352.204 where: short stacking energy: -141.364 Base-Backbone interact. energy: 1.609 local terms energy: -143.349148 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -522.001147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.001147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.001147 (E_RNA) where: Base-Base interactions energy: -294.102 where: short stacking energy: -111.466 Base-Backbone interact. energy: -0.755 local terms energy: -119.144377 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -649.637381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.637381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.637381 (E_RNA) where: Base-Base interactions energy: -376.503 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.906 local terms energy: -164.228597 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -650.028393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.028393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.828393 (E_RNA) where: Base-Base interactions energy: -382.269 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.042 local terms energy: -161.517130 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -631.690507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.690507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.690507 (E_RNA) where: Base-Base interactions energy: -370.005 where: short stacking energy: -145.040 Base-Backbone interact. energy: -0.184 local terms energy: -153.501076 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -615.405588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.405588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.405588 (E_RNA) where: Base-Base interactions energy: -355.211 where: short stacking energy: -144.352 Base-Backbone interact. energy: -0.932 local terms energy: -151.262779 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -616.705162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.705162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.305162 (E_RNA) where: Base-Base interactions energy: -360.833 where: short stacking energy: -147.154 Base-Backbone interact. energy: -0.009 local terms energy: -151.463233 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -602.039583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.039583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.039583 (E_RNA) where: Base-Base interactions energy: -358.566 where: short stacking energy: -143.184 Base-Backbone interact. energy: 0.128 local terms energy: -135.602272 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -596.021583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.021583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.621583 (E_RNA) where: Base-Base interactions energy: -350.865 where: short stacking energy: -139.810 Base-Backbone interact. energy: -0.054 local terms energy: -140.702072 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -587.783538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.783538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.983538 (E_RNA) where: Base-Base interactions energy: -345.535 where: short stacking energy: -141.534 Base-Backbone interact. energy: -0.017 local terms energy: -141.431438 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -569.100406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.100406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.100406 (E_RNA) where: Base-Base interactions energy: -328.451 where: short stacking energy: -132.377 Base-Backbone interact. energy: 2.668 local terms energy: -135.317214 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: -108.000 (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: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -521.405860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.405860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.005860 (E_RNA) where: Base-Base interactions energy: -302.256 where: short stacking energy: -117.381 Base-Backbone interact. energy: 3.506 local terms energy: -118.255961 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -648.130729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.130729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.130729 (E_RNA) where: Base-Base interactions energy: -380.109 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.485 local terms energy: -159.537608 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: -108.000 (S_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: 456 Temperature: 0.950000 Total energy: -648.407000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.407000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.407000 (E_RNA) where: Base-Base interactions energy: -366.787 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.001 local terms energy: -173.618375 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -636.233034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.233034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.233034 (E_RNA) where: Base-Base interactions energy: -379.401 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.002 local terms energy: -148.830442 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -620.742506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.742506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.742506 (E_RNA) where: Base-Base interactions energy: -351.347 where: short stacking energy: -140.986 Base-Backbone interact. energy: -0.247 local terms energy: -161.148790 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -611.357059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.357059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.157059 (E_RNA) where: Base-Base interactions energy: -360.255 where: short stacking energy: -139.228 Base-Backbone interact. energy: -0.218 local terms energy: -144.684410 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -624.143384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.143384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.143384 (E_RNA) where: Base-Base interactions energy: -372.578 where: short stacking energy: -145.417 Base-Backbone interact. energy: -0.351 local terms energy: -143.214234 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -605.990705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.990705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.990705 (E_RNA) where: Base-Base interactions energy: -358.396 where: short stacking energy: -138.254 Base-Backbone interact. energy: -0.049 local terms energy: -139.884345 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: -108.000 (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: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -591.968777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.968777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.568777 (E_RNA) where: Base-Base interactions energy: -359.589 where: short stacking energy: -145.516 Base-Backbone interact. energy: -0.068 local terms energy: -127.911578 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -570.134395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.134395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.734395 (E_RNA) where: Base-Base interactions energy: -334.920 where: short stacking energy: -131.600 Base-Backbone interact. energy: -0.226 local terms energy: -130.588458 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -519.697057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.697057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.497057 (E_RNA) where: Base-Base interactions energy: -316.828 where: short stacking energy: -106.393 Base-Backbone interact. energy: -0.638 local terms energy: -96.030475 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -7.650 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -4.642 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -647.587563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.587563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.587563 (E_RNA) where: Base-Base interactions energy: -384.842 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.559 local terms energy: -154.186558 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: -108.000 (S_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: 457 Temperature: 0.950000 Total energy: -653.636346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.636346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.636346 (E_RNA) where: Base-Base interactions energy: -378.699 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.292 local terms energy: -166.645391 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -638.899505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.899505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.299505 (E_RNA) where: Base-Base interactions energy: -376.963 where: short stacking energy: -156.437 Base-Backbone interact. energy: -0.403 local terms energy: -158.933681 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -631.349155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.349155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.149155 (E_RNA) where: Base-Base interactions energy: -365.664 where: short stacking energy: -147.521 Base-Backbone interact. energy: -0.296 local terms energy: -159.189443 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -620.160205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.160205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.160205 (E_RNA) where: Base-Base interactions energy: -357.772 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.010 local terms energy: -154.378600 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -599.293893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.293893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.693893 (E_RNA) where: Base-Base interactions energy: -359.157 where: short stacking energy: -148.817 Base-Backbone interact. energy: -0.622 local terms energy: -136.915085 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: -102.600 (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: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -592.029222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.029222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.429222 (E_RNA) where: Base-Base interactions energy: -339.430 where: short stacking energy: -134.366 Base-Backbone interact. energy: -0.586 local terms energy: -149.412872 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -586.225384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.225384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.025384 (E_RNA) where: Base-Base interactions energy: -336.039 where: short stacking energy: -132.464 Base-Backbone interact. energy: -0.433 local terms energy: -143.553820 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -575.144885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.144885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.344885 (E_RNA) where: Base-Base interactions energy: -328.883 where: short stacking energy: -130.560 Base-Backbone interact. energy: -0.004 local terms energy: -145.458215 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -521.106831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.106831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.906831 (E_RNA) where: Base-Base interactions energy: -301.021 where: short stacking energy: -108.961 Base-Backbone interact. energy: -1.119 local terms energy: -112.766109 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -661.917187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.917187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.917187 (E_RNA) where: Base-Base interactions energy: -386.778 where: short stacking energy: -162.403 Base-Backbone interact. energy: -2.318 local terms energy: -164.821743 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: -108.000 (S_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: -645.024750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.024750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.024750 (E_RNA) where: Base-Base interactions energy: -381.529 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.001 local terms energy: -155.494392 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -636.035575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.035575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.035575 (E_RNA) where: Base-Base interactions energy: -379.483 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.217 local terms energy: -148.335121 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: -108.000 (S_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: 458 Temperature: 1.050000 Total energy: -621.186561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.186561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.586561 (E_RNA) where: Base-Base interactions energy: -371.229 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.047 local terms energy: -147.311062 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: -102.600 (S_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: 458 Temperature: 1.100000 Total energy: -605.255825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.255825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.255825 (E_RNA) where: Base-Base interactions energy: -357.250 where: short stacking energy: -141.389 Base-Backbone interact. energy: -0.002 local terms energy: -140.004255 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -603.254487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.254487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.454487 (E_RNA) where: Base-Base interactions energy: -347.181 where: short stacking energy: -140.736 Base-Backbone interact. energy: -0.346 local terms energy: -158.362213 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.435 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -586.748671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.748671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.548671 (E_RNA) where: Base-Base interactions energy: -338.487 where: short stacking energy: -127.951 Base-Backbone interact. energy: -0.079 local terms energy: -141.982070 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -597.701010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.701010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.701010 (E_RNA) where: Base-Base interactions energy: -356.399 where: short stacking energy: -148.864 Base-Backbone interact. energy: -0.107 local terms energy: -133.195152 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -585.449074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.449074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.249074 (E_RNA) where: Base-Base interactions energy: -342.500 where: short stacking energy: -145.796 Base-Backbone interact. energy: -0.003 local terms energy: -136.746378 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -517.151888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.151888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.551888 (E_RNA) where: Base-Base interactions energy: -308.483 where: short stacking energy: -110.834 Base-Backbone interact. energy: -0.950 local terms energy: -105.118889 where: bonds (distance) C4'-P energy: -7.381 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -646.999614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.999614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.799614 (E_RNA) where: Base-Base interactions energy: -375.309 where: short stacking energy: -156.993 Base-Backbone interact. energy: 0.800 local terms energy: -166.290946 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -641.053361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.053361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.853361 (E_RNA) where: Base-Base interactions energy: -388.146 where: short stacking energy: -146.075 Base-Backbone interact. energy: 0.358 local terms energy: -147.064636 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -645.381726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.381726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.381726 (E_RNA) where: Base-Base interactions energy: -377.223 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.803 local terms energy: -159.355090 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -627.561206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.561206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.361206 (E_RNA) where: Base-Base interactions energy: -365.875 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.895 local terms energy: -154.591843 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -597.284019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.284019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.284019 (E_RNA) where: Base-Base interactions energy: -346.422 where: short stacking energy: -141.282 Base-Backbone interact. energy: -0.027 local terms energy: -142.834464 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -606.810796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.810796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.610796 (E_RNA) where: Base-Base interactions energy: -354.823 where: short stacking energy: -148.003 Base-Backbone interact. energy: -0.004 local terms energy: -145.783102 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -602.490518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.490518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.890518 (E_RNA) where: Base-Base interactions energy: -350.697 where: short stacking energy: -140.993 Base-Backbone interact. energy: -0.024 local terms energy: -151.864288 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.695 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -581.701361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.701361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.901361 (E_RNA) where: Base-Base interactions energy: -331.601 where: short stacking energy: -125.371 Base-Backbone interact. energy: -0.042 local terms energy: -149.258207 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: -100.800 (S_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: 459 Temperature: 1.300000 Total energy: -550.885037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.885037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.885037 (E_RNA) where: Base-Base interactions energy: -319.969 where: short stacking energy: -121.317 Base-Backbone interact. energy: -0.111 local terms energy: -122.804358 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: -108.000 (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: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -518.167191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.167191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.767191 (E_RNA) where: Base-Base interactions energy: -293.503 where: short stacking energy: -102.129 Base-Backbone interact. energy: -1.076 local terms energy: -119.187840 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -644.613104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.613104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.613104 (E_RNA) where: Base-Base interactions energy: -367.914 where: short stacking energy: -151.359 Base-Backbone interact. energy: -0.045 local terms energy: -168.654299 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -645.599750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.599750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.599750 (E_RNA) where: Base-Base interactions energy: -378.058 where: short stacking energy: -154.975 Base-Backbone interact. energy: 0.598 local terms energy: -160.139760 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -647.232262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.232262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.232262 (E_RNA) where: Base-Base interactions energy: -378.052 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.001 local terms energy: -161.179080 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -622.876079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.876079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.876079 (E_RNA) where: Base-Base interactions energy: -360.529 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.282 local terms energy: -154.600540 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -601.824395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.824395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.624395 (E_RNA) where: Base-Base interactions energy: -352.544 where: short stacking energy: -136.661 Base-Backbone interact. energy: -0.005 local terms energy: -143.075935 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -604.261027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.261027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.861027 (E_RNA) where: Base-Base interactions energy: -353.928 where: short stacking energy: -142.046 Base-Backbone interact. energy: -0.015 local terms energy: -145.918555 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -592.630711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.630711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.430711 (E_RNA) where: Base-Base interactions energy: -345.324 where: short stacking energy: -134.039 Base-Backbone interact. energy: -0.107 local terms energy: -140.999094 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -575.814026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.814026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.414026 (E_RNA) where: Base-Base interactions energy: -329.111 where: short stacking energy: -140.372 Base-Backbone interact. energy: 0.045 local terms energy: -142.347794 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -574.746170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.746170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.746170 (E_RNA) where: Base-Base interactions energy: -335.923 where: short stacking energy: -139.436 Base-Backbone interact. energy: 1.632 local terms energy: -132.455208 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: -108.000 (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: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -526.091127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.091127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.091127 (E_RNA) where: Base-Base interactions energy: -296.135 where: short stacking energy: -115.032 Base-Backbone interact. energy: -1.469 local terms energy: -129.487022 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -658.215083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.215083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.015083 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.054 local terms energy: -163.519579 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -638.839904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.839904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.839904 (E_RNA) where: Base-Base interactions energy: -368.289 where: short stacking energy: -145.630 Base-Backbone interact. energy: -0.155 local terms energy: -162.396078 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -634.093802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.093802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.093802 (E_RNA) where: Base-Base interactions energy: -370.811 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.014 local terms energy: -155.268882 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -627.597758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.597758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.197758 (E_RNA) where: Base-Base interactions energy: -374.078 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.004 local terms energy: -149.116534 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -648.748442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.748442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.748442 (E_RNA) where: Base-Base interactions energy: -384.799 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.004 local terms energy: -155.945012 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -588.082484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.082484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.882484 (E_RNA) where: Base-Base interactions energy: -348.899 where: short stacking energy: -133.219 Base-Backbone interact. energy: 0.964 local terms energy: -133.947472 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: -106.200 (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: 461 Temperature: 1.200000 Total energy: -597.194592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.194592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.994592 (E_RNA) where: Base-Base interactions energy: -339.875 where: short stacking energy: -143.137 Base-Backbone interact. energy: -0.156 local terms energy: -150.963173 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -572.725340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.725340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.525340 (E_RNA) where: Base-Base interactions energy: -325.336 where: short stacking energy: -132.346 Base-Backbone interact. energy: -0.112 local terms energy: -141.076603 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: -106.200 (S_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: 461 Temperature: 1.300000 Total energy: -550.215306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.215306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.615306 (E_RNA) where: Base-Base interactions energy: -313.175 where: short stacking energy: -124.104 Base-Backbone interact. energy: -0.214 local terms energy: -134.244399 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -530.876686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.876686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.076686 (E_RNA) where: Base-Base interactions energy: -308.830 where: short stacking energy: -123.505 Base-Backbone interact. energy: 0.184 local terms energy: -121.430337 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -659.715513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.715513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.515513 (E_RNA) where: Base-Base interactions energy: -390.292 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.028 local terms energy: -163.195606 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -641.608736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.608736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.608736 (E_RNA) where: Base-Base interactions energy: -375.161 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.228 local terms energy: -158.219433 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -641.131666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.131666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.931666 (E_RNA) where: Base-Base interactions energy: -372.849 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.216 local terms energy: -161.866210 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -614.974140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.974140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.974140 (E_RNA) where: Base-Base interactions energy: -367.083 where: short stacking energy: -148.058 Base-Backbone interact. energy: -0.387 local terms energy: -139.504749 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -610.109642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.109642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.709642 (E_RNA) where: Base-Base interactions energy: -345.536 where: short stacking energy: -132.849 Base-Backbone interact. energy: -0.099 local terms energy: -160.851282 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -580.745685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.745685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.745685 (E_RNA) where: Base-Base interactions energy: -344.700 where: short stacking energy: -144.093 Base-Backbone interact. energy: -0.298 local terms energy: -127.747740 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -588.043878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.043878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.243878 (E_RNA) where: Base-Base interactions energy: -341.096 where: short stacking energy: -139.842 Base-Backbone interact. energy: -0.198 local terms energy: -145.950080 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -577.514079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.714079 (E_RNA) where: Base-Base interactions energy: -327.668 where: short stacking energy: -129.548 Base-Backbone interact. energy: 0.312 local terms energy: -149.357964 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: -100.800 (S_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: 462 Temperature: 1.300000 Total energy: -572.419933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.419933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.819933 (E_RNA) where: Base-Base interactions energy: -327.565 where: short stacking energy: -130.962 Base-Backbone interact. energy: 0.028 local terms energy: -143.239232 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -503.470333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.470333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.670333 (E_RNA) where: Base-Base interactions energy: -288.626 where: short stacking energy: -105.877 Base-Backbone interact. energy: 0.935 local terms energy: -114.979722 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -657.768055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.768055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.768055 (E_RNA) where: Base-Base interactions energy: -387.731 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.335 local terms energy: -161.702330 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: -108.000 (S_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: 463 Temperature: 0.950000 Total energy: -646.544641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.544641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.344641 (E_RNA) where: Base-Base interactions energy: -382.748 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.616 local terms energy: -156.980866 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -634.379726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.379726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.779726 (E_RNA) where: Base-Base interactions energy: -373.277 where: short stacking energy: -156.537 Base-Backbone interact. energy: -0.001 local terms energy: -158.501263 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -620.129782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.129782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.129782 (E_RNA) where: Base-Base interactions energy: -355.236 where: short stacking energy: -146.055 Base-Backbone interact. energy: -0.014 local terms energy: -156.879828 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -604.017129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.017129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.817129 (E_RNA) where: Base-Base interactions energy: -349.640 where: short stacking energy: -139.908 Base-Backbone interact. energy: -0.826 local terms energy: -147.350609 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -570.759599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.759599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.759599 (E_RNA) where: Base-Base interactions energy: -330.609 where: short stacking energy: -130.368 Base-Backbone interact. energy: -0.096 local terms energy: -132.054548 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -573.394615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.394615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.394615 (E_RNA) where: Base-Base interactions energy: -323.096 where: short stacking energy: -132.170 Base-Backbone interact. energy: -0.157 local terms energy: -142.140992 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -586.734524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.734524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.134524 (E_RNA) where: Base-Base interactions energy: -338.927 where: short stacking energy: -137.210 Base-Backbone interact. energy: 0.962 local terms energy: -146.170261 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -583.604814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.604814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.204814 (E_RNA) where: Base-Base interactions energy: -338.171 where: short stacking energy: -134.378 Base-Backbone interact. energy: -0.129 local terms energy: -142.711648 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -512.741457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.741457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.941457 (E_RNA) where: Base-Base interactions energy: -308.029 where: short stacking energy: -121.814 Base-Backbone interact. energy: 3.628 local terms energy: -107.540485 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -642.870191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.870191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.870191 (E_RNA) where: Base-Base interactions energy: -377.719 where: short stacking energy: -152.113 Base-Backbone interact. energy: -0.022 local terms energy: -157.129102 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: -108.000 (S_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: 464 Temperature: 0.950000 Total energy: -642.409305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.409305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.209305 (E_RNA) where: Base-Base interactions energy: -379.924 where: short stacking energy: -153.194 Base-Backbone interact. energy: -0.126 local terms energy: -156.159548 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -636.120217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.120217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.120217 (E_RNA) where: Base-Base interactions energy: -377.290 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.001 local terms energy: -150.828816 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -639.225638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.225638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.225639 (E_RNA) where: Base-Base interactions energy: -371.111 where: short stacking energy: -150.845 Base-Backbone interact. energy: -0.001 local terms energy: -160.473555 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: -108.000 (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: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -596.337338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.337338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.337338 (E_RNA) where: Base-Base interactions energy: -339.610 where: short stacking energy: -136.820 Base-Backbone interact. energy: -0.048 local terms energy: -148.679422 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -591.660755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.660755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.060755 (E_RNA) where: Base-Base interactions energy: -338.518 where: short stacking energy: -129.550 Base-Backbone interact. energy: -1.191 local terms energy: -149.351556 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: -102.600 (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: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -578.935954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.935954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.935954 (E_RNA) where: Base-Base interactions energy: -335.404 where: short stacking energy: -117.560 Base-Backbone interact. energy: -0.686 local terms energy: -134.845591 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -568.849423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.849423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.849423 (E_RNA) where: Base-Base interactions energy: -327.381 where: short stacking energy: -131.523 Base-Backbone interact. energy: -0.975 local terms energy: -132.493357 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -533.477113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.477113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.077113 (E_RNA) where: Base-Base interactions energy: -298.555 where: short stacking energy: -104.474 Base-Backbone interact. energy: -1.324 local terms energy: -129.198660 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -575.286851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.286851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.286851 (E_RNA) where: Base-Base interactions energy: -329.152 where: short stacking energy: -135.888 Base-Backbone interact. energy: -0.010 local terms energy: -142.697176 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.573 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -649.871217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.871217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.671217 (E_RNA) where: Base-Base interactions energy: -386.885 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.046 local terms energy: -156.740338 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -650.427162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.427162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.027162 (E_RNA) where: Base-Base interactions energy: -384.772 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.060 local terms energy: -161.195363 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: -104.400 (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: 465 Temperature: 1.000000 Total energy: -635.421206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.421206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.221206 (E_RNA) where: Base-Base interactions energy: -383.519 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.279 local terms energy: -145.423420 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: -106.200 (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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -611.371605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.371605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.371605 (E_RNA) where: Base-Base interactions energy: -349.887 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.002 local terms energy: -153.482568 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -610.059397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.059397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.459397 (E_RNA) where: Base-Base interactions energy: -363.274 where: short stacking energy: -145.975 Base-Backbone interact. energy: -0.081 local terms energy: -145.496894 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -589.615708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.615708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.215708 (E_RNA) where: Base-Base interactions energy: -351.385 where: short stacking energy: -148.167 Base-Backbone interact. energy: -1.603 local terms energy: -132.227160 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -550.317686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.317686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.117686 (E_RNA) where: Base-Base interactions energy: -308.098 where: short stacking energy: -117.151 Base-Backbone interact. energy: 0.008 local terms energy: -145.028264 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -528.132760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.132760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.932760 (E_RNA) where: Base-Base interactions energy: -293.424 where: short stacking energy: -110.181 Base-Backbone interact. energy: -0.551 local terms energy: -127.957489 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -550.022557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.022557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.822557 (E_RNA) where: Base-Base interactions energy: -320.309 where: short stacking energy: -120.031 Base-Backbone interact. energy: -0.555 local terms energy: -122.957947 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -559.973912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.973912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.773912 (E_RNA) where: Base-Base interactions energy: -315.507 where: short stacking energy: -126.612 Base-Backbone interact. energy: 0.527 local terms energy: -138.793616 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -650.282064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.282064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.282064 (E_RNA) where: Base-Base interactions energy: -379.641 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.012 local terms energy: -162.629330 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -641.579026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.579026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.579026 (E_RNA) where: Base-Base interactions energy: -383.287 where: short stacking energy: -155.475 Base-Backbone interact. energy: -0.375 local terms energy: -149.916687 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -611.301979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.301979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.101979 (E_RNA) where: Base-Base interactions energy: -347.757 where: short stacking energy: -142.031 Base-Backbone interact. energy: -0.041 local terms energy: -157.303579 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -628.116156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.116156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.916156 (E_RNA) where: Base-Base interactions energy: -366.313 where: short stacking energy: -145.227 Base-Backbone interact. energy: -0.050 local terms energy: -155.554006 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -622.872768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.872768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.872768 (E_RNA) where: Base-Base interactions energy: -362.180 where: short stacking energy: -140.384 Base-Backbone interact. energy: -0.159 local terms energy: -152.532940 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -606.293955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.293955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.693955 (E_RNA) where: Base-Base interactions energy: -360.519 where: short stacking energy: -138.829 Base-Backbone interact. energy: 0.838 local terms energy: -144.300677 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -552.622428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.622428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.222428 (E_RNA) where: Base-Base interactions energy: -315.273 where: short stacking energy: -127.498 Base-Backbone interact. energy: -0.635 local terms energy: -141.488461 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -534.920710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.920710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.720710 (E_RNA) where: Base-Base interactions energy: -302.608 where: short stacking energy: -119.386 Base-Backbone interact. energy: 0.261 local terms energy: -126.373803 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: -106.200 (S_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: 466 Temperature: 1.300000 Total energy: -585.357658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.357658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.957658 (E_RNA) where: Base-Base interactions energy: -341.278 where: short stacking energy: -140.029 Base-Backbone interact. energy: -0.055 local terms energy: -139.624808 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -538.500645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.500645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.300645 (E_RNA) where: Base-Base interactions energy: -312.938 where: short stacking energy: -118.877 Base-Backbone interact. energy: 0.082 local terms energy: -119.444928 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -652.197039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.197039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.197039 (E_RNA) where: Base-Base interactions energy: -376.721 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.003 local terms energy: -167.473061 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: -108.000 (S_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: 467 Temperature: 0.950000 Total energy: -641.393331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.393331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.393331 (E_RNA) where: Base-Base interactions energy: -372.624 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.013 local terms energy: -160.756459 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -612.369519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.369519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.369519 (E_RNA) where: Base-Base interactions energy: -358.923 where: short stacking energy: -152.165 Base-Backbone interact. energy: -0.001 local terms energy: -145.445775 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -627.506220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.506220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.506220 (E_RNA) where: Base-Base interactions energy: -375.017 where: short stacking energy: -143.861 Base-Backbone interact. energy: -0.261 local terms energy: -144.228492 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -604.667560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.667560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.067560 (E_RNA) where: Base-Base interactions energy: -360.126 where: short stacking energy: -145.671 Base-Backbone interact. energy: -0.444 local terms energy: -141.497928 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: -102.600 (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: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -600.364914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.364914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.364914 (E_RNA) where: Base-Base interactions energy: -345.095 where: short stacking energy: -140.064 Base-Backbone interact. energy: -0.632 local terms energy: -148.959023 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -551.746192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.746192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.546192 (E_RNA) where: Base-Base interactions energy: -311.626 where: short stacking energy: -114.778 Base-Backbone interact. energy: -0.852 local terms energy: -133.372982 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -604.683687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.683687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.683687 (E_RNA) where: Base-Base interactions energy: -343.036 where: short stacking energy: -139.561 Base-Backbone interact. energy: 0.219 local terms energy: -153.866764 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -522.496590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.496590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.896590 (E_RNA) where: Base-Base interactions energy: -298.255 where: short stacking energy: -128.042 Base-Backbone interact. energy: -1.390 local terms energy: -120.251890 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -555.672912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.672912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.672912 (E_RNA) where: Base-Base interactions energy: -318.010 where: short stacking energy: -130.706 Base-Backbone interact. energy: -0.129 local terms energy: -129.534119 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -646.974003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.974003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.374003 (E_RNA) where: Base-Base interactions energy: -376.910 where: short stacking energy: -153.420 Base-Backbone interact. energy: -0.098 local terms energy: -167.366807 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -643.670018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.670018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.670018 (E_RNA) where: Base-Base interactions energy: -376.051 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.228 local terms energy: -159.390694 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -633.154671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.154671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.154671 (E_RNA) where: Base-Base interactions energy: -380.457 where: short stacking energy: -141.929 Base-Backbone interact. energy: -0.092 local terms energy: -144.855424 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: -108.000 (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: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -602.022712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.022712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.022712 (E_RNA) where: Base-Base interactions energy: -343.992 where: short stacking energy: -133.799 Base-Backbone interact. energy: -0.011 local terms energy: -150.019664 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -584.075027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.075027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.475027 (E_RNA) where: Base-Base interactions energy: -329.235 where: short stacking energy: -136.897 Base-Backbone interact. energy: -0.257 local terms energy: -152.489310 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -596.872084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.872084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.272084 (E_RNA) where: Base-Base interactions energy: -352.930 where: short stacking energy: -145.983 Base-Backbone interact. energy: -0.577 local terms energy: -140.765092 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: -102.600 (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: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -583.671292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.671292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.271292 (E_RNA) where: Base-Base interactions energy: -327.751 where: short stacking energy: -130.568 Base-Backbone interact. energy: -0.368 local terms energy: -151.152255 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -518.763454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.763454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.563454 (E_RNA) where: Base-Base interactions energy: -290.475 where: short stacking energy: -124.382 Base-Backbone interact. energy: -0.376 local terms energy: -131.367583 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -586.717519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.717519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.517519 (E_RNA) where: Base-Base interactions energy: -339.695 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.003 local terms energy: -141.088998 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -520.844448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.844448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.644448 (E_RNA) where: Base-Base interactions energy: -306.053 where: short stacking energy: -115.673 Base-Backbone interact. energy: -0.041 local terms energy: -108.550246 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -646.179890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.179890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.179890 (E_RNA) where: Base-Base interactions energy: -379.601 where: short stacking energy: -154.683 Base-Backbone interact. energy: -0.576 local terms energy: -158.003594 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: -108.000 (S_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: 469 Temperature: 0.950000 Total energy: -635.394938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.394938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.394938 (E_RNA) where: Base-Base interactions energy: -373.099 where: short stacking energy: -144.217 Base-Backbone interact. energy: -0.171 local terms energy: -154.125056 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -632.342783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.342783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.342783 (E_RNA) where: Base-Base interactions energy: -369.022 where: short stacking energy: -143.361 Base-Backbone interact. energy: -1.046 local terms energy: -154.274936 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: -108.000 (S_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: 469 Temperature: 1.050000 Total energy: -624.159674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.159674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.759674 (E_RNA) where: Base-Base interactions energy: -368.627 where: short stacking energy: -148.778 Base-Backbone interact. energy: -0.001 local terms energy: -151.131670 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -616.098672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.098672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.898672 (E_RNA) where: Base-Base interactions energy: -356.499 where: short stacking energy: -141.532 Base-Backbone interact. energy: -0.025 local terms energy: -153.373981 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -612.092905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.092905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.092905 (E_RNA) where: Base-Base interactions energy: -350.480 where: short stacking energy: -146.890 Base-Backbone interact. energy: -0.001 local terms energy: -153.611320 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -582.955928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.955928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.555928 (E_RNA) where: Base-Base interactions energy: -339.272 where: short stacking energy: -135.946 Base-Backbone interact. energy: 0.626 local terms energy: -139.970195 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -581.991646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.991646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.591646 (E_RNA) where: Base-Base interactions energy: -338.218 where: short stacking energy: -134.743 Base-Backbone interact. energy: 1.549 local terms energy: -140.922966 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -500.532490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.532490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.732490 (E_RNA) where: Base-Base interactions energy: -276.342 where: short stacking energy: -118.058 Base-Backbone interact. energy: -0.308 local terms energy: -123.082866 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -523.743650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.743650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.943650 (E_RNA) where: Base-Base interactions energy: -293.412 where: short stacking energy: -112.185 Base-Backbone interact. energy: -0.202 local terms energy: -129.329660 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: -100.800 (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: 470 Temperature: 0.900000 Total energy: -646.017682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.017682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.817682 (E_RNA) where: Base-Base interactions energy: -377.395 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.315 local terms energy: -162.107580 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -642.313522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.313522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.113522 (E_RNA) where: Base-Base interactions energy: -384.970 where: short stacking energy: -147.275 Base-Backbone interact. energy: -0.007 local terms energy: -151.137015 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -630.195992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.195992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.395992 (E_RNA) where: Base-Base interactions energy: -370.609 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.162 local terms energy: -159.256208 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -612.040134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.040134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.840134 (E_RNA) where: Base-Base interactions energy: -344.993 where: short stacking energy: -148.639 Base-Backbone interact. energy: -0.013 local terms energy: -160.834104 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -628.573727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.573727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.373727 (E_RNA) where: Base-Base interactions energy: -363.888 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.348 local terms energy: -158.138016 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -598.798946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.798946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.798946 (E_RNA) where: Base-Base interactions energy: -338.942 where: short stacking energy: -132.925 Base-Backbone interact. energy: -0.074 local terms energy: -151.782900 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -588.325578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.325578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.725578 (E_RNA) where: Base-Base interactions energy: -340.126 where: short stacking energy: -134.315 Base-Backbone interact. energy: -0.754 local terms energy: -144.846128 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -590.387569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.387569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.987569 (E_RNA) where: Base-Base interactions energy: -344.482 where: short stacking energy: -133.186 Base-Backbone interact. energy: -0.113 local terms energy: -141.392160 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -511.676959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.676959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.476959 (E_RNA) where: Base-Base interactions energy: -291.750 where: short stacking energy: -112.380 Base-Backbone interact. energy: -1.195 local terms energy: -121.532061 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -31.245 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -501.438717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.438717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.638717 (E_RNA) where: Base-Base interactions energy: -288.701 where: short stacking energy: -118.647 Base-Backbone interact. energy: -0.158 local terms energy: -111.779973 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: -100.800 (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: 471 Temperature: 0.900000 Total energy: -643.307255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.307255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.707255 (E_RNA) where: Base-Base interactions energy: -386.280 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.308 local terms energy: -154.119418 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -643.573795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.573795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.573795 (E_RNA) where: Base-Base interactions energy: -374.407 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.016 local terms energy: -161.150336 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -628.998135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.998135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.998135 (E_RNA) where: Base-Base interactions energy: -365.258 where: short stacking energy: -146.172 Base-Backbone interact. energy: -0.037 local terms energy: -155.702878 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: -108.000 (S_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: 471 Temperature: 1.050000 Total energy: -624.419806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.419806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.219806 (E_RNA) where: Base-Base interactions energy: -364.379 where: short stacking energy: -148.636 Base-Backbone interact. energy: -0.009 local terms energy: -153.831756 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -623.495414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.495414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.095414 (E_RNA) where: Base-Base interactions energy: -362.204 where: short stacking energy: -150.760 Base-Backbone interact. energy: -0.003 local terms energy: -156.888565 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -594.403773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.403773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.003773 (E_RNA) where: Base-Base interactions energy: -341.716 where: short stacking energy: -136.663 Base-Backbone interact. energy: -0.277 local terms energy: -148.011068 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -560.511981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.511981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.711981 (E_RNA) where: Base-Base interactions energy: -334.682 where: short stacking energy: -129.366 Base-Backbone interact. energy: -0.304 local terms energy: -125.058039 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -571.565869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.565869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.165869 (E_RNA) where: Base-Base interactions energy: -330.621 where: short stacking energy: -131.745 Base-Backbone interact. energy: -0.130 local terms energy: -136.414983 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -510.572780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.572780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.972780 (E_RNA) where: Base-Base interactions energy: -298.165 where: short stacking energy: -117.229 Base-Backbone interact. energy: -0.540 local terms energy: -109.268158 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -519.851191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.851191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.851191 (E_RNA) where: Base-Base interactions energy: -285.872 where: short stacking energy: -109.717 Base-Backbone interact. energy: -0.441 local terms energy: -125.538677 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -654.616629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.616629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.616629 (E_RNA) where: Base-Base interactions energy: -394.141 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.081 local terms energy: -152.394746 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: -108.000 (S_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: 472 Temperature: 0.950000 Total energy: -645.937177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.937177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.937177 (E_RNA) where: Base-Base interactions energy: -376.187 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.422 local terms energy: -161.328611 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -634.358303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.358303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.558303 (E_RNA) where: Base-Base interactions energy: -382.081 where: short stacking energy: -151.490 Base-Backbone interact. energy: -0.411 local terms energy: -152.369679 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -633.683862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.683862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.683862 (E_RNA) where: Base-Base interactions energy: -367.283 where: short stacking energy: -155.615 Base-Backbone interact. energy: 0.341 local terms energy: -158.741990 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -594.801259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.801259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.401259 (E_RNA) where: Base-Base interactions energy: -345.499 where: short stacking energy: -141.655 Base-Backbone interact. energy: -0.688 local terms energy: -144.214060 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -605.027077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.027077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.827077 (E_RNA) where: Base-Base interactions energy: -352.247 where: short stacking energy: -139.988 Base-Backbone interact. energy: -0.093 local terms energy: -146.486762 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -591.770969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.770969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.570969 (E_RNA) where: Base-Base interactions energy: -340.935 where: short stacking energy: -130.449 Base-Backbone interact. energy: -0.674 local terms energy: -143.961894 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -585.130782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.130782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.930782 (E_RNA) where: Base-Base interactions energy: -352.207 where: short stacking energy: -138.695 Base-Backbone interact. energy: -0.550 local terms energy: -129.593351 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.420 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -523.473524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.473524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.473524 (E_RNA) where: Base-Base interactions energy: -301.942 where: short stacking energy: -112.827 Base-Backbone interact. energy: 1.339 local terms energy: -123.871052 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -517.538867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.538867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.738867 (E_RNA) where: Base-Base interactions energy: -298.395 where: short stacking energy: -110.352 Base-Backbone interact. energy: -0.344 local terms energy: -117.999906 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: -100.800 (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: 473 Temperature: 0.900000 Total energy: -651.994059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.994059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.394059 (E_RNA) where: Base-Base interactions energy: -373.440 where: short stacking energy: -152.105 Base-Backbone interact. energy: -0.000 local terms energy: -175.954066 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -639.470899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.470899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.470899 (E_RNA) where: Base-Base interactions energy: -374.499 where: short stacking energy: -158.392 Base-Backbone interact. energy: 0.326 local terms energy: -157.298063 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -622.235232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.235232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.235232 (E_RNA) where: Base-Base interactions energy: -358.108 where: short stacking energy: -150.173 Base-Backbone interact. energy: -0.068 local terms energy: -156.059161 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: -108.000 (S_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: 473 Temperature: 1.050000 Total energy: -631.089699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.089699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.889699 (E_RNA) where: Base-Base interactions energy: -375.599 where: short stacking energy: -149.771 Base-Backbone interact. energy: -0.072 local terms energy: -149.217946 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -612.956054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.956054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.756054 (E_RNA) where: Base-Base interactions energy: -351.581 where: short stacking energy: -138.997 Base-Backbone interact. energy: -0.912 local terms energy: -154.262312 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -610.352171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.352171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.352171 (E_RNA) where: Base-Base interactions energy: -357.767 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.211 local terms energy: -144.374247 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -601.626029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.626029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.626029 (E_RNA) where: Base-Base interactions energy: -355.821 where: short stacking energy: -148.334 Base-Backbone interact. energy: -0.046 local terms energy: -137.759008 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -563.556436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.556436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.156436 (E_RNA) where: Base-Base interactions energy: -314.771 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.042 local terms energy: -144.343544 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -524.118472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.118472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.718472 (E_RNA) where: Base-Base interactions energy: -315.011 where: short stacking energy: -114.633 Base-Backbone interact. energy: -0.740 local terms energy: -103.966910 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -511.347779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.347779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.747779 (E_RNA) where: Base-Base interactions energy: -295.084 where: short stacking energy: -115.717 Base-Backbone interact. energy: -0.813 local terms energy: -112.850105 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -644.336905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.336905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.336905 (E_RNA) where: Base-Base interactions energy: -373.617 where: short stacking energy: -153.512 Base-Backbone interact. energy: -0.003 local terms energy: -162.717475 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: -108.000 (S_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: 474 Temperature: 0.950000 Total energy: -645.865699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.865699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.865699 (E_RNA) where: Base-Base interactions energy: -380.203 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.378 local terms energy: -157.285395 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -627.104140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.104140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.104140 (E_RNA) where: Base-Base interactions energy: -355.949 where: short stacking energy: -147.863 Base-Backbone interact. energy: -0.751 local terms energy: -162.403815 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: -108.000 (S_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: 474 Temperature: 1.050000 Total energy: -605.633237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.633237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.633237 (E_RNA) where: Base-Base interactions energy: -355.395 where: short stacking energy: -149.376 Base-Backbone interact. energy: 0.932 local terms energy: -143.234948 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -612.853520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.853520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.853520 (E_RNA) where: Base-Base interactions energy: -356.361 where: short stacking energy: -146.481 Base-Backbone interact. energy: -0.649 local terms energy: -147.843442 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -596.518103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.518103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.118103 (E_RNA) where: Base-Base interactions energy: -356.715 where: short stacking energy: -144.853 Base-Backbone interact. energy: -0.212 local terms energy: -135.190550 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -595.578729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.578729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.978729 (E_RNA) where: Base-Base interactions energy: -356.979 where: short stacking energy: -149.479 Base-Backbone interact. energy: -0.005 local terms energy: -135.994305 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -593.241702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.241702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.241702 (E_RNA) where: Base-Base interactions energy: -337.979 where: short stacking energy: -130.804 Base-Backbone interact. energy: -0.003 local terms energy: -156.259753 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -500.529042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.529042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.729042 (E_RNA) where: Base-Base interactions energy: -279.378 where: short stacking energy: -108.034 Base-Backbone interact. energy: -1.254 local terms energy: -119.097533 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -511.318297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.318297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.518297 (E_RNA) where: Base-Base interactions energy: -289.770 where: short stacking energy: -108.363 Base-Backbone interact. energy: 0.745 local terms energy: -121.493946 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: -100.800 (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: 475 Temperature: 0.900000 Total energy: -647.244871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.244871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.244871 (E_RNA) where: Base-Base interactions energy: -374.877 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.176 local terms energy: -164.192024 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: -108.000 (S_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: 475 Temperature: 0.950000 Total energy: -643.789376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.789376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.789376 (E_RNA) where: Base-Base interactions energy: -370.656 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.000 local terms energy: -165.133315 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -640.029837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.029837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.629837 (E_RNA) where: Base-Base interactions energy: -375.184 where: short stacking energy: -147.405 Base-Backbone interact. energy: -0.122 local terms energy: -160.323485 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -617.194508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.194508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.194508 (E_RNA) where: Base-Base interactions energy: -363.022 where: short stacking energy: -137.938 Base-Backbone interact. energy: -0.343 local terms energy: -145.830270 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -607.247451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.247451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.847451 (E_RNA) where: Base-Base interactions energy: -355.014 where: short stacking energy: -154.485 Base-Backbone interact. energy: -0.005 local terms energy: -147.828683 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -608.751387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.751387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.751387 (E_RNA) where: Base-Base interactions energy: -351.808 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.750 local terms energy: -148.193432 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -588.860452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.860452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.060452 (E_RNA) where: Base-Base interactions energy: -343.594 where: short stacking energy: -138.777 Base-Backbone interact. energy: -0.027 local terms energy: -145.081107 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -591.907913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.907913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.907913 (E_RNA) where: Base-Base interactions energy: -342.876 where: short stacking energy: -149.230 Base-Backbone interact. energy: -0.003 local terms energy: -141.028511 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -516.074204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.074204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.274204 (E_RNA) where: Base-Base interactions energy: -294.408 where: short stacking energy: -130.185 Base-Backbone interact. energy: -0.602 local terms energy: -120.264894 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -518.745431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.745431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.545431 (E_RNA) where: Base-Base interactions energy: -299.722 where: short stacking energy: -109.528 Base-Backbone interact. energy: 1.312 local terms energy: -114.134634 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -650.203970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.203970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.203970 (E_RNA) where: Base-Base interactions energy: -379.580 where: short stacking energy: -155.494 Base-Backbone interact. energy: -0.001 local terms energy: -162.622800 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: -108.000 (S_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: 476 Temperature: 0.950000 Total energy: -641.466136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.466136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.466136 (E_RNA) where: Base-Base interactions energy: -374.764 where: short stacking energy: -156.069 Base-Backbone interact. energy: -1.119 local terms energy: -157.583006 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -627.080009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.080009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.080009 (E_RNA) where: Base-Base interactions energy: -357.771 where: short stacking energy: -152.089 Base-Backbone interact. energy: -1.035 local terms energy: -160.274274 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: -108.000 (S_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: 476 Temperature: 1.050000 Total energy: -624.377774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.377774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.177774 (E_RNA) where: Base-Base interactions energy: -354.745 where: short stacking energy: -144.992 Base-Backbone interact. energy: -0.003 local terms energy: -163.429616 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -615.767365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.767365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.567365 (E_RNA) where: Base-Base interactions energy: -361.541 where: short stacking energy: -144.183 Base-Backbone interact. energy: -0.004 local terms energy: -148.022161 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -605.600176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.600176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.600176 (E_RNA) where: Base-Base interactions energy: -353.783 where: short stacking energy: -143.807 Base-Backbone interact. energy: -0.013 local terms energy: -143.804503 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -595.625947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.625947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.225947 (E_RNA) where: Base-Base interactions energy: -348.123 where: short stacking energy: -142.727 Base-Backbone interact. energy: -0.123 local terms energy: -142.980535 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -575.533626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.533626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.333626 (E_RNA) where: Base-Base interactions energy: -333.894 where: short stacking energy: -131.927 Base-Backbone interact. energy: -0.419 local terms energy: -136.345678 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -528.557776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.557776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.757776 (E_RNA) where: Base-Base interactions energy: -300.314 where: short stacking energy: -121.981 Base-Backbone interact. energy: -0.186 local terms energy: -127.257638 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -501.188314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.188314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.188314 (E_RNA) where: Base-Base interactions energy: -269.087 where: short stacking energy: -111.970 Base-Backbone interact. energy: -0.965 local terms energy: -132.136224 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -642.979745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.979745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.779745 (E_RNA) where: Base-Base interactions energy: -370.910 where: short stacking energy: -150.531 Base-Backbone interact. energy: -0.322 local terms energy: -165.547637 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -657.335992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.335992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.335992 (E_RNA) where: Base-Base interactions energy: -381.112 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.292 local terms energy: -167.931758 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -640.831780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.831780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.831780 (E_RNA) where: Base-Base interactions energy: -379.640 where: short stacking energy: -152.850 Base-Backbone interact. energy: 2.859 local terms energy: -156.051344 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: -108.000 (S_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: 477 Temperature: 1.050000 Total energy: -630.798856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.798856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.598856 (E_RNA) where: Base-Base interactions energy: -370.873 where: short stacking energy: -152.904 Base-Backbone interact. energy: 1.761 local terms energy: -155.486682 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -613.176768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.176768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.376768 (E_RNA) where: Base-Base interactions energy: -364.712 where: short stacking energy: -154.032 Base-Backbone interact. energy: 0.018 local terms energy: -147.683288 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -596.675974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.675974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.475974 (E_RNA) where: Base-Base interactions energy: -346.865 where: short stacking energy: -134.704 Base-Backbone interact. energy: 0.412 local terms energy: -144.022626 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -594.548309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.548309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.548309 (E_RNA) where: Base-Base interactions energy: -345.520 where: short stacking energy: -144.673 Base-Backbone interact. energy: -0.014 local terms energy: -141.013768 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -578.834992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.834992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.634992 (E_RNA) where: Base-Base interactions energy: -338.523 where: short stacking energy: -138.199 Base-Backbone interact. energy: -0.092 local terms energy: -134.020037 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -516.339357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.339357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.139357 (E_RNA) where: Base-Base interactions energy: -283.450 where: short stacking energy: -110.867 Base-Backbone interact. energy: -0.716 local terms energy: -125.973624 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -509.073873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.073873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.873873 (E_RNA) where: Base-Base interactions energy: -285.138 where: short stacking energy: -114.377 Base-Backbone interact. energy: -1.501 local terms energy: -125.235557 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -653.468806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.468806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.468806 (E_RNA) where: Base-Base interactions energy: -386.284 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.681 local terms energy: -158.503923 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: -108.000 (S_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: 478 Temperature: 0.950000 Total energy: -648.326911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.326911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.326911 (E_RNA) where: Base-Base interactions energy: -370.778 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.003 local terms energy: -169.545786 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -642.037368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.037368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.837368 (E_RNA) where: Base-Base interactions energy: -379.725 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.001 local terms energy: -156.111961 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: -106.200 (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: 478 Temperature: 1.050000 Total energy: -618.897050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.897050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.697050 (E_RNA) where: Base-Base interactions energy: -360.896 where: short stacking energy: -150.329 Base-Backbone interact. energy: -0.685 local terms energy: -151.115996 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -616.769229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.769229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.569229 (E_RNA) where: Base-Base interactions energy: -361.791 where: short stacking energy: -146.983 Base-Backbone interact. energy: -0.062 local terms energy: -148.716987 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -604.282930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.282930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.682930 (E_RNA) where: Base-Base interactions energy: -353.884 where: short stacking energy: -141.254 Base-Backbone interact. energy: -0.105 local terms energy: -148.558580 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -604.772544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.772544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.972544 (E_RNA) where: Base-Base interactions energy: -343.621 where: short stacking energy: -136.329 Base-Backbone interact. energy: -0.003 local terms energy: -160.348639 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -583.194970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.194970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.794970 (E_RNA) where: Base-Base interactions energy: -339.361 where: short stacking energy: -136.367 Base-Backbone interact. energy: -0.507 local terms energy: -138.926520 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -535.161551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.161551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.361551 (E_RNA) where: Base-Base interactions energy: -310.822 where: short stacking energy: -129.316 Base-Backbone interact. energy: 0.164 local terms energy: -123.703559 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -522.684103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.684103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.684103 (E_RNA) where: Base-Base interactions energy: -294.606 where: short stacking energy: -108.379 Base-Backbone interact. energy: 0.059 local terms energy: -129.136643 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -641.765146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.765146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.765146 (E_RNA) where: Base-Base interactions energy: -371.457 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.082 local terms energy: -162.226050 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: -108.000 (S_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: 479 Temperature: 0.950000 Total energy: -636.891988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.891988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.891988 (E_RNA) where: Base-Base interactions energy: -375.703 where: short stacking energy: -154.739 Base-Backbone interact. energy: -0.003 local terms energy: -153.185994 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -649.696070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.696070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.496070 (E_RNA) where: Base-Base interactions energy: -383.919 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.165 local terms energy: -159.411731 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -630.437826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.437826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.437826 (E_RNA) where: Base-Base interactions energy: -366.044 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.112 local terms energy: -156.281771 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -608.360579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.360579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.360579 (E_RNA) where: Base-Base interactions energy: -363.614 where: short stacking energy: -148.823 Base-Backbone interact. energy: -0.043 local terms energy: -136.703931 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -603.135058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.135058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.935058 (E_RNA) where: Base-Base interactions energy: -352.982 where: short stacking energy: -143.974 Base-Backbone interact. energy: -0.019 local terms energy: -144.884411 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -585.763156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.763156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.363156 (E_RNA) where: Base-Base interactions energy: -349.883 where: short stacking energy: -142.471 Base-Backbone interact. energy: -0.136 local terms energy: -131.944823 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -526.055006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.055006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.855006 (E_RNA) where: Base-Base interactions energy: -291.751 where: short stacking energy: -120.757 Base-Backbone interact. energy: 0.547 local terms energy: -137.651564 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: -97.200 (S_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: 479 Temperature: 1.300000 Total energy: -550.966320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.966320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.766320 (E_RNA) where: Base-Base interactions energy: -319.880 where: short stacking energy: -129.140 Base-Backbone interact. energy: -1.233 local terms energy: -123.653549 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -521.301447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.301447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.701447 (E_RNA) where: Base-Base interactions energy: -314.171 where: short stacking energy: -113.706 Base-Backbone interact. energy: -1.591 local terms energy: -102.939422 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -652.320137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.320137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.320137 (E_RNA) where: Base-Base interactions energy: -380.650 where: short stacking energy: -152.042 Base-Backbone interact. energy: -0.024 local terms energy: -163.645548 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -636.605679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.605679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.405679 (E_RNA) where: Base-Base interactions energy: -373.960 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.575 local terms energy: -155.870644 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -639.015829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.015829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.015829 (E_RNA) where: Base-Base interactions energy: -370.694 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.367 local terms energy: -159.954382 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: -108.000 (S_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: 480 Temperature: 1.050000 Total energy: -633.058646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.058646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.058646 (E_RNA) where: Base-Base interactions energy: -366.663 where: short stacking energy: -148.529 Base-Backbone interact. energy: -0.000 local terms energy: -158.395448 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -613.734656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.734656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.734656 (E_RNA) where: Base-Base interactions energy: -349.164 where: short stacking energy: -138.598 Base-Backbone interact. energy: -0.009 local terms energy: -156.637846 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -602.046115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.046115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.646115 (E_RNA) where: Base-Base interactions energy: -354.499 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.006 local terms energy: -143.141272 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -611.877383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.877383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.877383 (E_RNA) where: Base-Base interactions energy: -353.152 where: short stacking energy: -142.021 Base-Backbone interact. energy: -0.409 local terms energy: -150.316255 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -559.433399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.433399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.233399 (E_RNA) where: Base-Base interactions energy: -326.503 where: short stacking energy: -134.477 Base-Backbone interact. energy: 1.260 local terms energy: -127.990170 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -532.212594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.212594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.812594 (E_RNA) where: Base-Base interactions energy: -301.107 where: short stacking energy: -128.874 Base-Backbone interact. energy: -0.007 local terms energy: -126.698455 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -521.158507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.158507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.158507 (E_RNA) where: Base-Base interactions energy: -293.353 where: short stacking energy: -109.582 Base-Backbone interact. energy: -0.127 local terms energy: -119.678788 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -653.014771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.014771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.014771 (E_RNA) where: Base-Base interactions energy: -381.065 where: short stacking energy: -151.524 Base-Backbone interact. energy: -0.002 local terms energy: -163.948008 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: -108.000 (S_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: 481 Temperature: 0.950000 Total energy: -632.175602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.175602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.375602 (E_RNA) where: Base-Base interactions energy: -377.187 where: short stacking energy: -143.656 Base-Backbone interact. energy: -0.088 local terms energy: -154.101249 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -629.357068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.357068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.157068 (E_RNA) where: Base-Base interactions energy: -367.932 where: short stacking energy: -148.075 Base-Backbone interact. energy: -0.804 local terms energy: -154.420971 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: -106.200 (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: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -616.335188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.335188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.135188 (E_RNA) where: Base-Base interactions energy: -350.218 where: short stacking energy: -148.001 Base-Backbone interact. energy: -0.174 local terms energy: -159.743658 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -619.720676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.720676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.520676 (E_RNA) where: Base-Base interactions energy: -360.235 where: short stacking energy: -148.296 Base-Backbone interact. energy: -0.100 local terms energy: -153.185820 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -618.506017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.506017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.306017 (E_RNA) where: Base-Base interactions energy: -369.978 where: short stacking energy: -151.490 Base-Backbone interact. energy: 0.088 local terms energy: -142.416244 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -604.264538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.264538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.264538 (E_RNA) where: Base-Base interactions energy: -359.904 where: short stacking energy: -140.621 Base-Backbone interact. energy: -0.004 local terms energy: -136.356737 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -545.186745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.186745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.986745 (E_RNA) where: Base-Base interactions energy: -315.026 where: short stacking energy: -123.841 Base-Backbone interact. energy: -0.398 local terms energy: -123.562582 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -537.151625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.151625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.551625 (E_RNA) where: Base-Base interactions energy: -299.726 where: short stacking energy: -111.203 Base-Backbone interact. energy: -0.197 local terms energy: -134.628348 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -556.988839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.988839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.788839 (E_RNA) where: Base-Base interactions energy: -319.355 where: short stacking energy: -132.989 Base-Backbone interact. energy: -0.042 local terms energy: -131.392486 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -645.710739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.710739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.710739 (E_RNA) where: Base-Base interactions energy: -380.413 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.005 local terms energy: -157.292456 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -641.328933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.328933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.128933 (E_RNA) where: Base-Base interactions energy: -369.968 where: short stacking energy: -143.479 Base-Backbone interact. energy: -0.261 local terms energy: -164.900196 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: -106.200 (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: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -615.833397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.833397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.233397 (E_RNA) where: Base-Base interactions energy: -360.496 where: short stacking energy: -142.297 Base-Backbone interact. energy: -0.449 local terms energy: -152.288598 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -623.377668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.377668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.177668 (E_RNA) where: Base-Base interactions energy: -356.345 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.001 local terms energy: -160.831375 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -628.856386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.856386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.856386 (E_RNA) where: Base-Base interactions energy: -371.625 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.068 local terms energy: -149.163966 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -597.183775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.183775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.183775 (E_RNA) where: Base-Base interactions energy: -351.198 where: short stacking energy: -141.156 Base-Backbone interact. energy: -0.006 local terms energy: -137.980573 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -611.340500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.340500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.940500 (E_RNA) where: Base-Base interactions energy: -350.593 where: short stacking energy: -148.683 Base-Backbone interact. energy: -0.631 local terms energy: -155.716590 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -533.390127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.390127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.990127 (E_RNA) where: Base-Base interactions energy: -316.173 where: short stacking energy: -112.292 Base-Backbone interact. energy: 5.571 local terms energy: -118.387671 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -540.511555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.511555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.711555 (E_RNA) where: Base-Base interactions energy: -297.885 where: short stacking energy: -117.816 Base-Backbone interact. energy: -0.159 local terms energy: -141.668078 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: -100.800 (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: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -505.522956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.522956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.322956 (E_RNA) where: Base-Base interactions energy: -288.761 where: short stacking energy: -114.723 Base-Backbone interact. energy: -0.018 local terms energy: -110.543967 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -645.455429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.455429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.055429 (E_RNA) where: Base-Base interactions energy: -384.811 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.118 local terms energy: -156.126265 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -643.575785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.575785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.375785 (E_RNA) where: Base-Base interactions energy: -383.445 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.292 local terms energy: -153.638358 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: -106.200 (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: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -639.064431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.064431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.864431 (E_RNA) where: Base-Base interactions energy: -379.289 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.551 local terms energy: -153.024643 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -642.462472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.462472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.462472 (E_RNA) where: Base-Base interactions energy: -368.937 where: short stacking energy: -152.947 Base-Backbone interact. energy: -0.012 local terms energy: -165.513360 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -612.944928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.944928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.944928 (E_RNA) where: Base-Base interactions energy: -358.698 where: short stacking energy: -148.183 Base-Backbone interact. energy: -0.004 local terms energy: -146.243276 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -592.476461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.476461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.476461 (E_RNA) where: Base-Base interactions energy: -338.634 where: short stacking energy: -138.762 Base-Backbone interact. energy: -0.022 local terms energy: -145.820383 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -604.898478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.898478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.498478 (E_RNA) where: Base-Base interactions energy: -359.240 where: short stacking energy: -138.075 Base-Backbone interact. energy: -1.027 local terms energy: -140.230961 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -551.068871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.068871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.868871 (E_RNA) where: Base-Base interactions energy: -319.892 where: short stacking energy: -128.952 Base-Backbone interact. energy: 1.754 local terms energy: -126.731626 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -531.793875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.793875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.593875 (E_RNA) where: Base-Base interactions energy: -306.709 where: short stacking energy: -118.198 Base-Backbone interact. energy: -0.146 local terms energy: -118.738786 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -540.140663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.140663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.340663 (E_RNA) where: Base-Base interactions energy: -316.677 where: short stacking energy: -117.030 Base-Backbone interact. energy: -1.728 local terms energy: -120.936575 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -636.778208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.778208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.378208 (E_RNA) where: Base-Base interactions energy: -373.393 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.238 local terms energy: -158.746906 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: -104.400 (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: 484 Temperature: 0.950000 Total energy: -634.399261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.399261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.399261 (E_RNA) where: Base-Base interactions energy: -374.807 where: short stacking energy: -155.387 Base-Backbone interact. energy: -0.912 local terms energy: -150.680412 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -645.401326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.401326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.401326 (E_RNA) where: Base-Base interactions energy: -372.705 where: short stacking energy: -151.931 Base-Backbone interact. energy: -0.011 local terms energy: -164.685994 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: -108.000 (S_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: 484 Temperature: 1.050000 Total energy: -627.100962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.100962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.100962 (E_RNA) where: Base-Base interactions energy: -365.699 where: short stacking energy: -152.807 Base-Backbone interact. energy: -0.462 local terms energy: -152.939316 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -637.871967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.871967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.871967 (E_RNA) where: Base-Base interactions energy: -382.977 where: short stacking energy: -161.767 Base-Backbone interact. energy: 1.367 local terms energy: -150.171469 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -598.879266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.879266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.879266 (E_RNA) where: Base-Base interactions energy: -352.155 where: short stacking energy: -141.122 Base-Backbone interact. energy: -0.011 local terms energy: -147.713117 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -593.933124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.933124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.933124 (E_RNA) where: Base-Base interactions energy: -342.298 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.086 local terms energy: -145.404711 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -538.146381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.146381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.146381 (E_RNA) where: Base-Base interactions energy: -313.077 where: short stacking energy: -118.192 Base-Backbone interact. energy: -0.135 local terms energy: -116.933813 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -522.623731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.623731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.023731 (E_RNA) where: Base-Base interactions energy: -291.796 where: short stacking energy: -114.584 Base-Backbone interact. energy: -0.188 local terms energy: -128.039403 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -521.037624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.037624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.037624 (E_RNA) where: Base-Base interactions energy: -307.806 where: short stacking energy: -121.038 Base-Backbone interact. energy: 2.530 local terms energy: -107.761520 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -648.125471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.125471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.725471 (E_RNA) where: Base-Base interactions energy: -369.695 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.174 local terms energy: -173.856153 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: -104.400 (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: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -637.938304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.938304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.938304 (E_RNA) where: Base-Base interactions energy: -360.900 where: short stacking energy: -145.770 Base-Backbone interact. energy: -0.193 local terms energy: -168.845732 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -625.584404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.584404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.584404 (E_RNA) where: Base-Base interactions energy: -377.949 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.004 local terms energy: -139.632017 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -622.923310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.923310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.723310 (E_RNA) where: Base-Base interactions energy: -363.482 where: short stacking energy: -141.852 Base-Backbone interact. energy: -0.039 local terms energy: -153.202287 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -611.438352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.438352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.638352 (E_RNA) where: Base-Base interactions energy: -358.746 where: short stacking energy: -142.710 Base-Backbone interact. energy: -1.314 local terms energy: -150.578259 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -615.748219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.748219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.548219 (E_RNA) where: Base-Base interactions energy: -362.919 where: short stacking energy: -146.393 Base-Backbone interact. energy: -0.157 local terms energy: -147.105790 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -599.646940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.646940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.646940 (E_RNA) where: Base-Base interactions energy: -348.042 where: short stacking energy: -141.042 Base-Backbone interact. energy: -0.083 local terms energy: -143.521182 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -550.919369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.919369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.919369 (E_RNA) where: Base-Base interactions energy: -308.450 where: short stacking energy: -126.958 Base-Backbone interact. energy: -0.394 local terms energy: -134.075919 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -527.247653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.247653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.447653 (E_RNA) where: Base-Base interactions energy: -299.788 where: short stacking energy: -117.616 Base-Backbone interact. energy: -0.169 local terms energy: -126.490281 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -509.074734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.074734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.274734 (E_RNA) where: Base-Base interactions energy: -274.196 where: short stacking energy: -109.829 Base-Backbone interact. energy: -0.361 local terms energy: -133.717715 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -637.544165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.544165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.944165 (E_RNA) where: Base-Base interactions energy: -381.454 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.003 local terms energy: -153.486985 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -640.103704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.103704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.103704 (E_RNA) where: Base-Base interactions energy: -382.246 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.003 local terms energy: -149.854635 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -631.664016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.664016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.464016 (E_RNA) where: Base-Base interactions energy: -365.510 where: short stacking energy: -145.642 Base-Backbone interact. energy: -0.326 local terms energy: -159.628012 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: -106.200 (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: 486 Temperature: 1.050000 Total energy: -622.168135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.168135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.968135 (E_RNA) where: Base-Base interactions energy: -363.961 where: short stacking energy: -154.569 Base-Backbone interact. energy: -0.282 local terms energy: -151.725199 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -631.644646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.644646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.444646 (E_RNA) where: Base-Base interactions energy: -369.614 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.584 local terms energy: -155.246988 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -610.827885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.827885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.627885 (E_RNA) where: Base-Base interactions energy: -358.466 where: short stacking energy: -146.229 Base-Backbone interact. energy: -0.067 local terms energy: -146.094675 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -629.750162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.750162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.750162 (E_RNA) where: Base-Base interactions energy: -374.214 where: short stacking energy: -145.498 Base-Backbone interact. energy: -0.073 local terms energy: -147.462500 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -570.492736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.492736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.892736 (E_RNA) where: Base-Base interactions energy: -323.524 where: short stacking energy: -128.346 Base-Backbone interact. energy: -0.006 local terms energy: -144.363056 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -516.437968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.437968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.237968 (E_RNA) where: Base-Base interactions energy: -295.476 where: short stacking energy: -126.357 Base-Backbone interact. energy: 0.240 local terms energy: -124.002160 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -506.535607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.535607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.735607 (E_RNA) where: Base-Base interactions energy: -283.916 where: short stacking energy: -109.384 Base-Backbone interact. energy: -0.309 local terms energy: -121.510263 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -656.178318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.178318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.178318 (E_RNA) where: Base-Base interactions energy: -382.390 where: short stacking energy: -156.775 Base-Backbone interact. energy: -0.668 local terms energy: -165.120747 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: -108.000 (S_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: 487 Temperature: 0.950000 Total energy: -639.066609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.066609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.666609 (E_RNA) where: Base-Base interactions energy: -372.636 where: short stacking energy: -158.864 Base-Backbone interact. energy: 0.370 local terms energy: -162.400179 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: -104.400 (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: 487 Temperature: 1.000000 Total energy: -626.892744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.892744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.892744 (E_RNA) where: Base-Base interactions energy: -364.592 where: short stacking energy: -149.395 Base-Backbone interact. energy: -0.575 local terms energy: -154.603241 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -631.432502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.432502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.432502 (E_RNA) where: Base-Base interactions energy: -375.337 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.284 local terms energy: -147.812327 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -628.080472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.080472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.080472 (E_RNA) where: Base-Base interactions energy: -358.885 where: short stacking energy: -147.335 Base-Backbone interact. energy: -0.577 local terms energy: -160.618773 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -605.402153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.402153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.002153 (E_RNA) where: Base-Base interactions energy: -353.181 where: short stacking energy: -141.899 Base-Backbone interact. energy: -0.668 local terms energy: -147.153153 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: -104.400 (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: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -581.081815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.081815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.281815 (E_RNA) where: Base-Base interactions energy: -335.251 where: short stacking energy: -124.304 Base-Backbone interact. energy: -0.520 local terms energy: -144.509971 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -568.444714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.444714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.044714 (E_RNA) where: Base-Base interactions energy: -325.992 where: short stacking energy: -132.950 Base-Backbone interact. energy: 0.775 local terms energy: -138.828270 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -515.906417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.906417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.106417 (E_RNA) where: Base-Base interactions energy: -288.861 where: short stacking energy: -119.329 Base-Backbone interact. energy: -0.771 local terms energy: -125.475025 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: -100.800 (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: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -500.693164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.693164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.893164 (E_RNA) where: Base-Base interactions energy: -288.216 where: short stacking energy: -113.392 Base-Backbone interact. energy: 0.281 local terms energy: -111.957616 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -655.979398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.979398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.979398 (E_RNA) where: Base-Base interactions energy: -382.078 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.002 local terms energy: -165.899369 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: -108.000 (S_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: 488 Temperature: 0.950000 Total energy: -641.617201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.617201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.617201 (E_RNA) where: Base-Base interactions energy: -374.721 where: short stacking energy: -152.992 Base-Backbone interact. energy: -0.314 local terms energy: -158.581982 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -642.020334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.020334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.620334 (E_RNA) where: Base-Base interactions energy: -381.715 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.815 local terms energy: -155.090376 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -626.240961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.240961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.240961 (E_RNA) where: Base-Base interactions energy: -367.501 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.122 local terms energy: -150.617651 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -606.020680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.020680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.820680 (E_RNA) where: Base-Base interactions energy: -348.324 where: short stacking energy: -139.214 Base-Backbone interact. energy: -0.503 local terms energy: -152.256635 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -611.286829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.286829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.286829 (E_RNA) where: Base-Base interactions energy: -364.368 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.058 local terms energy: -138.861667 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -591.911664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.911664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.711664 (E_RNA) where: Base-Base interactions energy: -335.505 where: short stacking energy: -141.412 Base-Backbone interact. energy: 0.364 local terms energy: -150.570576 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -594.577804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.577804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.177804 (E_RNA) where: Base-Base interactions energy: -343.472 where: short stacking energy: -138.220 Base-Backbone interact. energy: -0.000 local terms energy: -147.119473 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -528.207788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.207788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.007788 (E_RNA) where: Base-Base interactions energy: -309.350 where: short stacking energy: -114.564 Base-Backbone interact. energy: 2.051 local terms energy: -114.709041 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -511.016364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.016364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.416364 (E_RNA) where: Base-Base interactions energy: -292.611 where: short stacking energy: -110.856 Base-Backbone interact. energy: -0.245 local terms energy: -115.560410 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -656.350641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.350641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.350641 (E_RNA) where: Base-Base interactions energy: -383.282 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.130 local terms energy: -164.938895 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: -108.000 (S_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: 489 Temperature: 0.950000 Total energy: -642.059987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.059987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.059987 (E_RNA) where: Base-Base interactions energy: -372.050 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.004 local terms energy: -162.006335 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -638.711007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.711007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.511007 (E_RNA) where: Base-Base interactions energy: -372.082 where: short stacking energy: -151.199 Base-Backbone interact. energy: -0.650 local terms energy: -159.778890 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: -106.200 (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: 489 Temperature: 1.050000 Total energy: -620.963396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.963396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.763396 (E_RNA) where: Base-Base interactions energy: -366.357 where: short stacking energy: -151.823 Base-Backbone interact. energy: -1.073 local terms energy: -148.249133 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -616.710645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.710645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.510645 (E_RNA) where: Base-Base interactions energy: -348.245 where: short stacking energy: -143.490 Base-Backbone interact. energy: -0.129 local terms energy: -162.137382 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -612.476961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.476961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.076961 (E_RNA) where: Base-Base interactions energy: -353.759 where: short stacking energy: -137.456 Base-Backbone interact. energy: -0.022 local terms energy: -154.296234 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: -104.400 (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: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -607.429251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.429251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.229251 (E_RNA) where: Base-Base interactions energy: -358.347 where: short stacking energy: -146.218 Base-Backbone interact. energy: -0.178 local terms energy: -142.704487 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -569.125630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.125630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.125630 (E_RNA) where: Base-Base interactions energy: -322.753 where: short stacking energy: -131.411 Base-Backbone interact. energy: -0.003 local terms energy: -139.702987 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -534.343226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.343226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.343226 (E_RNA) where: Base-Base interactions energy: -318.606 where: short stacking energy: -113.129 Base-Backbone interact. energy: -0.822 local terms energy: -106.914652 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: -108.000 (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: 489 Temperature: 1.350000 Total energy: -505.982846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.982846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.382846 (E_RNA) where: Base-Base interactions energy: -281.877 where: short stacking energy: -109.106 Base-Backbone interact. energy: -0.652 local terms energy: -120.853320 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -646.774577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.774577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.774577 (E_RNA) where: Base-Base interactions energy: -378.023 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.166 local terms energy: -160.585117 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -631.745442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.745442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.745442 (E_RNA) where: Base-Base interactions energy: -362.218 where: short stacking energy: -152.754 Base-Backbone interact. energy: -0.269 local terms energy: -161.258410 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -645.759646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.759646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.759646 (E_RNA) where: Base-Base interactions energy: -384.813 where: short stacking energy: -146.512 Base-Backbone interact. energy: 1.194 local terms energy: -154.341424 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -625.015273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.015273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.815273 (E_RNA) where: Base-Base interactions energy: -367.490 where: short stacking energy: -145.329 Base-Backbone interact. energy: -0.578 local terms energy: -150.747167 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -626.437641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.437641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.437641 (E_RNA) where: Base-Base interactions energy: -358.766 where: short stacking energy: -145.867 Base-Backbone interact. energy: 0.455 local terms energy: -160.126676 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -611.489098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.489098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.289098 (E_RNA) where: Base-Base interactions energy: -355.737 where: short stacking energy: -136.699 Base-Backbone interact. energy: -0.047 local terms energy: -149.504993 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -572.542498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.542498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.342498 (E_RNA) where: Base-Base interactions energy: -330.571 where: short stacking energy: -129.251 Base-Backbone interact. energy: -0.007 local terms energy: -135.764705 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -584.488462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.488462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.288462 (E_RNA) where: Base-Base interactions energy: -334.279 where: short stacking energy: -144.553 Base-Backbone interact. energy: -0.002 local terms energy: -144.006513 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: -106.200 (S_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: 490 Temperature: 1.300000 Total energy: -518.504557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.504557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.104557 (E_RNA) where: Base-Base interactions energy: -294.847 where: short stacking energy: -126.587 Base-Backbone interact. energy: -0.126 local terms energy: -119.760754 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -509.540220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.540220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.340220 (E_RNA) where: Base-Base interactions energy: -290.196 where: short stacking energy: -104.852 Base-Backbone interact. energy: -1.075 local terms energy: -121.069480 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -30.836 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -648.522972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.522972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.522972 (E_RNA) where: Base-Base interactions energy: -379.848 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.005 local terms energy: -160.669996 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: -108.000 (S_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: 491 Temperature: 0.950000 Total energy: -645.724844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.724844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.724844 (E_RNA) where: Base-Base interactions energy: -377.773 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.664 local terms energy: -159.288078 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -630.947791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.947791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.947791 (E_RNA) where: Base-Base interactions energy: -366.110 where: short stacking energy: -149.377 Base-Backbone interact. energy: -0.080 local terms energy: -156.757640 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: -108.000 (S_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: 491 Temperature: 1.050000 Total energy: -629.611169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.611169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.611169 (E_RNA) where: Base-Base interactions energy: -368.840 where: short stacking energy: -149.381 Base-Backbone interact. energy: -0.706 local terms energy: -152.065889 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -616.812881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.812881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.612881 (E_RNA) where: Base-Base interactions energy: -366.507 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.003 local terms energy: -144.103574 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -620.165204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.165204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.565204 (E_RNA) where: Base-Base interactions energy: -369.300 where: short stacking energy: -146.471 Base-Backbone interact. energy: -0.002 local terms energy: -148.263521 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: -102.600 (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: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -577.544535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.544535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.544535 (E_RNA) where: Base-Base interactions energy: -333.802 where: short stacking energy: -130.318 Base-Backbone interact. energy: -0.324 local terms energy: -135.419222 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -595.009685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.009685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.409685 (E_RNA) where: Base-Base interactions energy: -355.125 where: short stacking energy: -138.454 Base-Backbone interact. energy: -0.095 local terms energy: -137.515535 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -542.783228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.783228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.583228 (E_RNA) where: Base-Base interactions energy: -316.233 where: short stacking energy: -128.439 Base-Backbone interact. energy: -0.279 local terms energy: -122.223400 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.153 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -501.823105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.823105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.223105 (E_RNA) where: Base-Base interactions energy: -281.208 where: short stacking energy: -107.482 Base-Backbone interact. energy: -1.001 local terms energy: -117.014592 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -657.053724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.053724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.853724 (E_RNA) where: Base-Base interactions energy: -381.424 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.041 local terms energy: -169.388402 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -646.258520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.258520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.258520 (E_RNA) where: Base-Base interactions energy: -377.530 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.634 local terms energy: -160.094896 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -644.523998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.523998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.323998 (E_RNA) where: Base-Base interactions energy: -377.834 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.165 local terms energy: -160.324634 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: -106.200 (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: 492 Temperature: 1.050000 Total energy: -618.380707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.380707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.180707 (E_RNA) where: Base-Base interactions energy: -362.489 where: short stacking energy: -149.281 Base-Backbone interact. energy: -0.163 local terms energy: -149.528850 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -625.594435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.594435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.394435 (E_RNA) where: Base-Base interactions energy: -362.311 where: short stacking energy: -150.218 Base-Backbone interact. energy: -0.004 local terms energy: -157.079702 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -604.269342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.269342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.069342 (E_RNA) where: Base-Base interactions energy: -353.562 where: short stacking energy: -143.008 Base-Backbone interact. energy: -0.221 local terms energy: -144.285551 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: -106.200 (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: 492 Temperature: 1.200000 Total energy: -599.385769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.385769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.185769 (E_RNA) where: Base-Base interactions energy: -344.013 where: short stacking energy: -136.631 Base-Backbone interact. energy: -0.136 local terms energy: -150.833114 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -574.530788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.530788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.930788 (E_RNA) where: Base-Base interactions energy: -343.075 where: short stacking energy: -138.964 Base-Backbone interact. energy: -0.071 local terms energy: -133.539229 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.755 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -508.023585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.023585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.623585 (E_RNA) where: Base-Base interactions energy: -287.738 where: short stacking energy: -109.864 Base-Backbone interact. energy: -0.124 local terms energy: -115.760986 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -31.832 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -517.692620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.692620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.492620 (E_RNA) where: Base-Base interactions energy: -294.013 where: short stacking energy: -118.885 Base-Backbone interact. energy: -0.662 local terms energy: -127.009591 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -653.781493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.781493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.581493 (E_RNA) where: Base-Base interactions energy: -381.565 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.631 local terms energy: -165.385892 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -640.843445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.843445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.843445 (E_RNA) where: Base-Base interactions energy: -367.525 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.291 local terms energy: -165.027429 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -635.837235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.837235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.837235 (E_RNA) where: Base-Base interactions energy: -362.793 where: short stacking energy: -149.694 Base-Backbone interact. energy: -0.001 local terms energy: -165.154914 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -631.593249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.593249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.193249 (E_RNA) where: Base-Base interactions energy: -370.016 where: short stacking energy: -143.839 Base-Backbone interact. energy: -1.009 local terms energy: -156.167966 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -606.287143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.287143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.087143 (E_RNA) where: Base-Base interactions energy: -341.152 where: short stacking energy: -138.542 Base-Backbone interact. energy: -0.002 local terms energy: -158.933196 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -600.831038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.831038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.031038 (E_RNA) where: Base-Base interactions energy: -349.637 where: short stacking energy: -144.066 Base-Backbone interact. energy: -1.309 local terms energy: -149.085311 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: -100.800 (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: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -584.173922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.173922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.373922 (E_RNA) where: Base-Base interactions energy: -324.454 where: short stacking energy: -136.660 Base-Backbone interact. energy: -0.053 local terms energy: -160.280341 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -526.511857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.511857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.111857 (E_RNA) where: Base-Base interactions energy: -294.833 where: short stacking energy: -111.421 Base-Backbone interact. energy: -0.492 local terms energy: -126.786701 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -578.984937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.984937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.584937 (E_RNA) where: Base-Base interactions energy: -332.490 where: short stacking energy: -137.817 Base-Backbone interact. energy: -0.006 local terms energy: -142.089329 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -510.935467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.935467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.935467 (E_RNA) where: Base-Base interactions energy: -292.562 where: short stacking energy: -112.951 Base-Backbone interact. energy: -0.213 local terms energy: -119.565486 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -639.559239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.559239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.159239 (E_RNA) where: Base-Base interactions energy: -374.993 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.086 local terms energy: -160.080334 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: -104.400 (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: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -654.725340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.725340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.525340 (E_RNA) where: Base-Base interactions energy: -372.497 where: short stacking energy: -153.712 Base-Backbone interact. energy: -0.003 local terms energy: -176.025384 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -620.111775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.111775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.111775 (E_RNA) where: Base-Base interactions energy: -355.630 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.377 local terms energy: -156.104053 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: -108.000 (S_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: 494 Temperature: 1.050000 Total energy: -626.125211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.125211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.925211 (E_RNA) where: Base-Base interactions energy: -366.871 where: short stacking energy: -149.549 Base-Backbone interact. energy: 1.277 local terms energy: -154.946413 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -634.763820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.763820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.763820 (E_RNA) where: Base-Base interactions energy: -374.686 where: short stacking energy: -147.224 Base-Backbone interact. energy: -0.014 local terms energy: -152.062874 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -600.687834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.687834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.687834 (E_RNA) where: Base-Base interactions energy: -347.735 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.019 local terms energy: -145.152482 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -600.759482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.759482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.159482 (E_RNA) where: Base-Base interactions energy: -358.725 where: short stacking energy: -141.768 Base-Backbone interact. energy: 0.577 local terms energy: -140.749959 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -527.745769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.745769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.745769 (E_RNA) where: Base-Base interactions energy: -296.923 where: short stacking energy: -116.473 Base-Backbone interact. energy: 1.918 local terms energy: -133.740599 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -573.378448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.378448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.178448 (E_RNA) where: Base-Base interactions energy: -328.262 where: short stacking energy: -139.227 Base-Backbone interact. energy: -0.112 local terms energy: -139.722286 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -505.558228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.558228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.558228 (E_RNA) where: Base-Base interactions energy: -275.634 where: short stacking energy: -103.520 Base-Backbone interact. energy: -0.668 local terms energy: -130.255883 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -651.812029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.812029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.812029 (E_RNA) where: Base-Base interactions energy: -384.985 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.033 local terms energy: -158.793629 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -640.822523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.822523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.622523 (E_RNA) where: Base-Base interactions energy: -366.203 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.413 local terms energy: -168.005674 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: -106.200 (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: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -631.872340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.872340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.672340 (E_RNA) where: Base-Base interactions energy: -372.948 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.155 local terms energy: -152.569222 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -633.367782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.367782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.367782 (E_RNA) where: Base-Base interactions energy: -367.288 where: short stacking energy: -150.401 Base-Backbone interact. energy: -0.000 local terms energy: -158.079189 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -613.500406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.500406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.500406 (E_RNA) where: Base-Base interactions energy: -357.081 where: short stacking energy: -141.261 Base-Backbone interact. energy: -0.283 local terms energy: -148.136206 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -597.209417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.209417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.009417 (E_RNA) where: Base-Base interactions energy: -351.333 where: short stacking energy: -141.405 Base-Backbone interact. energy: -0.159 local terms energy: -139.517450 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: -106.200 (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: 495 Temperature: 1.200000 Total energy: -584.491229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.491229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.091229 (E_RNA) where: Base-Base interactions energy: -335.508 where: short stacking energy: -136.890 Base-Backbone interact. energy: -0.083 local terms energy: -144.658719 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -580.859062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.859062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.859062 (E_RNA) where: Base-Base interactions energy: -337.213 where: short stacking energy: -135.070 Base-Backbone interact. energy: -0.252 local terms energy: -135.393562 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -520.351435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.351435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.351435 (E_RNA) where: Base-Base interactions energy: -306.138 where: short stacking energy: -113.323 Base-Backbone interact. energy: -0.575 local terms energy: -105.638622 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: -108.000 (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: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -518.104801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.104801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.904801 (E_RNA) where: Base-Base interactions energy: -294.546 where: short stacking energy: -117.872 Base-Backbone interact. energy: -1.113 local terms energy: -116.245160 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -28.842 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -650.214494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.214494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.214494 (E_RNA) where: Base-Base interactions energy: -386.415 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.423 local terms energy: -155.376492 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -647.330487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.330487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.330487 (E_RNA) where: Base-Base interactions energy: -381.647 where: short stacking energy: -156.345 Base-Backbone interact. energy: -0.001 local terms energy: -157.683064 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -636.957054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.957054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.957054 (E_RNA) where: Base-Base interactions energy: -374.629 where: short stacking energy: -152.360 Base-Backbone interact. energy: -0.616 local terms energy: -153.711960 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: -108.000 (S_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: 496 Temperature: 1.050000 Total energy: -616.684689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.684689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.684689 (E_RNA) where: Base-Base interactions energy: -366.387 where: short stacking energy: -147.436 Base-Backbone interact. energy: -0.005 local terms energy: -142.292518 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -607.927124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.927124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.927124 (E_RNA) where: Base-Base interactions energy: -357.991 where: short stacking energy: -142.873 Base-Backbone interact. energy: 0.128 local terms energy: -142.063916 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -599.819130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.819130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.819130 (E_RNA) where: Base-Base interactions energy: -348.179 where: short stacking energy: -142.435 Base-Backbone interact. energy: -0.033 local terms energy: -143.987249 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -579.282703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.282703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.882703 (E_RNA) where: Base-Base interactions energy: -331.864 where: short stacking energy: -138.354 Base-Backbone interact. energy: -0.835 local terms energy: -142.183858 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -588.817628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.817628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.417628 (E_RNA) where: Base-Base interactions energy: -344.388 where: short stacking energy: -143.197 Base-Backbone interact. energy: -0.128 local terms energy: -140.786025 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -513.420340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.420340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.420340 (E_RNA) where: Base-Base interactions energy: -290.148 where: short stacking energy: -115.037 Base-Backbone interact. energy: -0.593 local terms energy: -123.679539 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -500.980936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.980936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.780936 (E_RNA) where: Base-Base interactions energy: -289.495 where: short stacking energy: -105.192 Base-Backbone interact. energy: -0.454 local terms energy: -104.831756 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -650.079598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.079598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.079598 (E_RNA) where: Base-Base interactions energy: -370.478 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.003 local terms energy: -171.598402 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -647.711949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.711949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.511949 (E_RNA) where: Base-Base interactions energy: -372.655 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.008 local terms energy: -168.848907 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: -106.200 (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: 497 Temperature: 1.000000 Total energy: -643.394477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.394477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.394477 (E_RNA) where: Base-Base interactions energy: -381.746 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.211 local terms energy: -153.437293 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -612.260798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.260798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.060798 (E_RNA) where: Base-Base interactions energy: -369.706 where: short stacking energy: -144.778 Base-Backbone interact. energy: -0.696 local terms energy: -135.659141 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -598.253840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.253840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.253840 (E_RNA) where: Base-Base interactions energy: -347.021 where: short stacking energy: -142.153 Base-Backbone interact. energy: 0.969 local terms energy: -144.201781 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -618.625392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.625392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.225392 (E_RNA) where: Base-Base interactions energy: -359.571 where: short stacking energy: -143.743 Base-Backbone interact. energy: -0.006 local terms energy: -154.648517 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -601.522596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.522596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.322596 (E_RNA) where: Base-Base interactions energy: -339.291 where: short stacking energy: -145.538 Base-Backbone interact. energy: -0.291 local terms energy: -155.739831 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -587.309986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.309986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.909986 (E_RNA) where: Base-Base interactions energy: -339.922 where: short stacking energy: -137.379 Base-Backbone interact. energy: -0.350 local terms energy: -142.638091 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -516.340204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.340204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.340204 (E_RNA) where: Base-Base interactions energy: -311.739 where: short stacking energy: -126.890 Base-Backbone interact. energy: 0.953 local terms energy: -106.554236 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: -99.000 (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: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -511.753623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.753623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.753623 (E_RNA) where: Base-Base interactions energy: -289.202 where: short stacking energy: -113.658 Base-Backbone interact. energy: -0.076 local terms energy: -123.475625 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -651.822582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.822582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.822582 (E_RNA) where: Base-Base interactions energy: -379.619 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.632 local terms energy: -163.571598 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: -108.000 (S_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: 498 Temperature: 0.950000 Total energy: -647.900656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.900656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.900656 (E_RNA) where: Base-Base interactions energy: -379.757 where: short stacking energy: -153.724 Base-Backbone interact. energy: -0.005 local terms energy: -160.139430 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -645.252767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.252767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.252767 (E_RNA) where: Base-Base interactions energy: -381.099 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.001 local terms energy: -156.152799 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -617.270707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.270707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.270707 (E_RNA) where: Base-Base interactions energy: -359.497 where: short stacking energy: -144.656 Base-Backbone interact. energy: -0.166 local terms energy: -149.608432 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -619.253081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.253081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.253081 (E_RNA) where: Base-Base interactions energy: -364.508 where: short stacking energy: -149.923 Base-Backbone interact. energy: -0.158 local terms energy: -146.782257 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -600.643985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.643985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.243985 (E_RNA) where: Base-Base interactions energy: -352.672 where: short stacking energy: -147.672 Base-Backbone interact. energy: -0.293 local terms energy: -143.279294 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: -104.400 (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: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -594.352016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.352016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.152016 (E_RNA) where: Base-Base interactions energy: -341.429 where: short stacking energy: -137.744 Base-Backbone interact. energy: -0.007 local terms energy: -146.716776 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -587.251618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.251618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.851618 (E_RNA) where: Base-Base interactions energy: -341.854 where: short stacking energy: -132.783 Base-Backbone interact. energy: -0.455 local terms energy: -140.613064 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -528.440064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.440064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.440064 (E_RNA) where: Base-Base interactions energy: -296.787 where: short stacking energy: -118.580 Base-Backbone interact. energy: -0.278 local terms energy: -123.374858 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: -108.000 (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: 498 Temperature: 1.350000 Total energy: -507.758446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.758446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.958446 (E_RNA) where: Base-Base interactions energy: -286.223 where: short stacking energy: -107.917 Base-Backbone interact. energy: -0.693 local terms energy: -120.042502 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: -100.800 (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: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -657.651366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.651366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.451366 (E_RNA) where: Base-Base interactions energy: -386.620 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.001 local terms energy: -164.830398 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -641.113659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.113659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.913659 (E_RNA) where: Base-Base interactions energy: -373.015 where: short stacking energy: -154.704 Base-Backbone interact. energy: -0.004 local terms energy: -161.894782 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: -106.200 (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: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -640.692017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.692017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.692017 (E_RNA) where: Base-Base interactions energy: -365.930 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.002 local terms energy: -166.759996 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: -108.000 (S_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: 499 Temperature: 1.050000 Total energy: -625.307268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.307268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.907268 (E_RNA) where: Base-Base interactions energy: -368.345 where: short stacking energy: -148.305 Base-Backbone interact. energy: -0.003 local terms energy: -152.559610 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -602.667350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.667350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.667350 (E_RNA) where: Base-Base interactions energy: -345.626 where: short stacking energy: -141.539 Base-Backbone interact. energy: -1.200 local terms energy: -148.720078 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -609.594343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.594343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.394343 (E_RNA) where: Base-Base interactions energy: -349.599 where: short stacking energy: -142.225 Base-Backbone interact. energy: -0.029 local terms energy: -153.765535 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -596.347289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.347289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.747289 (E_RNA) where: Base-Base interactions energy: -350.126 where: short stacking energy: -139.667 Base-Backbone interact. energy: -0.295 local terms energy: -143.415716 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -585.417833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.417833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.417833 (E_RNA) where: Base-Base interactions energy: -338.456 where: short stacking energy: -132.368 Base-Backbone interact. energy: 0.157 local terms energy: -148.119225 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -531.181099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.181099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.781099 (E_RNA) where: Base-Base interactions energy: -306.415 where: short stacking energy: -116.075 Base-Backbone interact. energy: -0.243 local terms energy: -120.122349 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -506.491055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.491055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.491055 (E_RNA) where: Base-Base interactions energy: -276.899 where: short stacking energy: -105.367 Base-Backbone interact. energy: -0.092 local terms energy: -130.500344 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -649.816360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.816360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.616360 (E_RNA) where: Base-Base interactions energy: -379.567 where: short stacking energy: -138.283 Base-Backbone interact. energy: -0.563 local terms energy: -163.486235 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -632.586834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.586834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.386834 (E_RNA) where: Base-Base interactions energy: -363.371 where: short stacking energy: -145.820 Base-Backbone interact. energy: -0.489 local terms energy: -162.526722 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: -106.200 (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: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -629.060350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.060350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.660350 (E_RNA) where: Base-Base interactions energy: -370.804 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.016 local terms energy: -153.840899 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -630.250312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.250312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.250312 (E_RNA) where: Base-Base interactions energy: -369.049 where: short stacking energy: -151.449 Base-Backbone interact. energy: -0.583 local terms energy: -152.617696 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -602.954260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.954260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.754260 (E_RNA) where: Base-Base interactions energy: -355.868 where: short stacking energy: -131.498 Base-Backbone interact. energy: -0.042 local terms energy: -140.844120 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -611.201031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.201031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.001031 (E_RNA) where: Base-Base interactions energy: -358.084 where: short stacking energy: -144.672 Base-Backbone interact. energy: -0.011 local terms energy: -146.906236 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: -106.200 (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: 500 Temperature: 1.200000 Total energy: -599.463630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.463630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.263630 (E_RNA) where: Base-Base interactions energy: -360.233 where: short stacking energy: -148.466 Base-Backbone interact. energy: -0.273 local terms energy: -132.757922 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -592.868660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.868660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.868660 (E_RNA) where: Base-Base interactions energy: -337.686 where: short stacking energy: -136.475 Base-Backbone interact. energy: -0.760 local terms energy: -146.422875 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -519.483683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.483683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.283684 (E_RNA) where: Base-Base interactions energy: -282.609 where: short stacking energy: -110.771 Base-Backbone interact. energy: -0.399 local terms energy: -130.275420 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -29.946 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -527.878517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.878517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.678517 (E_RNA) where: Base-Base interactions energy: -298.226 where: short stacking energy: -113.781 Base-Backbone interact. energy: 3.059 local terms energy: -126.511097 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -651.827615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.827615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.227615 (E_RNA) where: Base-Base interactions energy: -382.044 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.255 local terms energy: -166.928788 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -649.777010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.777010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.777010 (E_RNA) where: Base-Base interactions energy: -376.818 where: short stacking energy: -161.160 Base-Backbone interact. energy: -1.062 local terms energy: -163.896795 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -640.700094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.700094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.700094 (E_RNA) where: Base-Base interactions energy: -372.598 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.280 local terms energy: -159.822452 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: -108.000 (S_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: 501 Temperature: 1.050000 Total energy: -617.600725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.600725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.600725 (E_RNA) where: Base-Base interactions energy: -368.973 where: short stacking energy: -147.755 Base-Backbone interact. energy: -0.693 local terms energy: -139.933992 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -605.242335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.242335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.242335 (E_RNA) where: Base-Base interactions energy: -351.064 where: short stacking energy: -143.935 Base-Backbone interact. energy: 0.261 local terms energy: -146.439296 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -617.661276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.661276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.661276 (E_RNA) where: Base-Base interactions energy: -357.587 where: short stacking energy: -131.613 Base-Backbone interact. energy: -0.835 local terms energy: -151.238996 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -590.245495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.245495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.045495 (E_RNA) where: Base-Base interactions energy: -337.784 where: short stacking energy: -135.401 Base-Backbone interact. energy: -0.012 local terms energy: -146.249682 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -585.363193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.363193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.363193 (E_RNA) where: Base-Base interactions energy: -338.443 where: short stacking energy: -128.923 Base-Backbone interact. energy: -0.477 local terms energy: -138.442742 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -521.370440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.370440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.970440 (E_RNA) where: Base-Base interactions energy: -296.124 where: short stacking energy: -118.545 Base-Backbone interact. energy: -0.270 local terms energy: -120.575801 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: -104.400 (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: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -508.476544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.476544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.876544 (E_RNA) where: Base-Base interactions energy: -284.917 where: short stacking energy: -111.303 Base-Backbone interact. energy: -0.047 local terms energy: -120.912517 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 17613777 moves confirmed later: 19273148 all moves confirmed: 36886925 percent of confirmed moves: 4.610866 current total energy: -622.597825 recalc. total energy: -622.597825 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 22622764 moves confirmed later: 26067321 all moves confirmed: 48690085 percent of confirmed moves: 6.086261 current total energy: -591.542363 recalc. total energy: -591.542363 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 17887031 moves confirmed later: 19725000 all moves confirmed: 37612031 percent of confirmed moves: 4.701504 current total energy: -596.420396 recalc. total energy: -596.420396 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 18486442 moves confirmed later: 20619824 all moves confirmed: 39106266 percent of confirmed moves: 4.888283 current total energy: -577.467586 recalc. total energy: -577.467586 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 19962167 moves confirmed later: 22691441 all moves confirmed: 42653608 percent of confirmed moves: 5.331701 current total energy: -525.731677 recalc. total energy: -525.731677 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 18450831 moves confirmed later: 20566392 all moves confirmed: 39017223 percent of confirmed moves: 4.877153 current total energy: -566.412708 recalc. total energy: -566.412708 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 18941343 moves confirmed later: 21254691 all moves confirmed: 40196034 percent of confirmed moves: 5.024504 current total energy: -520.395392 recalc. total energy: -520.395392 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 20781219 moves confirmed later: 23740775 all moves confirmed: 44521994 percent of confirmed moves: 5.565249 current total energy: -519.579386 recalc. total energy: -519.579386 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 18657601 moves confirmed later: 20879812 all moves confirmed: 39537413 percent of confirmed moves: 4.942177 current total energy: -477.561750 recalc. total energy: -477.561750 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 20981092 moves confirmed later: 24067785 all moves confirmed: 45048877 percent of confirmed moves: 5.631110 current total energy: -443.470725 recalc. total energy: -443.470725 out arg RESULTS//1/204-5pTTG4-1f5461ec_01 Time of doing 8000000 iterations: 6021.643 seconds